Docente
UFMT
Milorad Milosevic
Publicações
2026
Huacarpuma, Bill D. Aparicio; Pereira, Teldo A. S.; Milošević, Milorad V.; Silva, Alysson M. A.; Dias, Alexandre C.; Junior, Luiz A. Ribeiro
Light-harvesting efficiency and excitonic properties of a two-dimensional Zr2CO2/SiS2 heterobilayer Journal Article
Em: Surfaces and Interfaces, vol. 98, 2026, ISSN: 2468-0230.
@article{Huacarpuma2026,
title = {Light-harvesting efficiency and excitonic properties of a two-dimensional Zr2CO2/SiS2 heterobilayer},
author = {Bill D. Aparicio Huacarpuma and Teldo A.S. Pereira and Milorad V. Milošević and Alysson M.A. Silva and Alexandre C. Dias and Luiz A. Ribeiro Junior},
doi = {10.1016/j.surfin.2026.110557},
issn = {2468-0230},
year = {2026},
date = {2026-10-01},
urldate = {2026-10-00},
journal = {Surfaces and Interfaces},
volume = {98},
publisher = {Elsevier BV},
abstract = {Their exceptional electronic properties often promote two-dimensional (2D) heterostructures for solar cell applications. However, systematic investigations into the influence of excitonic effects on their optical response and power conversion efficiency (PCE) remain scarce. Here, we present a comprehensive first-principles study of the structural, thermodynamic, electronic, optical, and excitonic properties of the 2D Zr2CO2/SiS2 heterobilayer. Our electronic structure analysis shows that the system is an indirect semiconductor, exhibiting band gaps of 0.35 eV at the PBE level and 1.13 eV at the HSE06 range-hybrid functional. To clarify its optical and excitonic behavior, we employ a tight-binding model combined with the Bethe–Salpeter equation (BSE), and analyze the response using both the independent-particle approximation and the BSE formalism. Quantum-confinement-induced excitonic effects yield a high binding energy of 171 meV, comparable with 2D transition-metal dichalcogenides. Finally, the PCE of Zr2CO2/SiS2 heterobilayer is evaluated using both the spectroscopy-limited maximum efficiency limit and the Shockley–Queisser framework. The calculated PCE ranges between 16.58 % and 26.44 %, underscoring the potential of this heterostructure for photovoltaic applications.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Their exceptional electronic properties often promote two-dimensional (2D) heterostructures for solar cell applications. However, systematic investigations into the influence of excitonic effects on their optical response and power conversion efficiency (PCE) remain scarce. Here, we present a comprehensive first-principles study of the structural, thermodynamic, electronic, optical, and excitonic properties of the 2D Zr2CO2/SiS2 heterobilayer. Our electronic structure analysis shows that the system is an indirect semiconductor, exhibiting band gaps of 0.35 eV at the PBE level and 1.13 eV at the HSE06 range-hybrid functional. To clarify its optical and excitonic behavior, we employ a tight-binding model combined with the Bethe–Salpeter equation (BSE), and analyze the response using both the independent-particle approximation and the BSE formalism. Quantum-confinement-induced excitonic effects yield a high binding energy of 171 meV, comparable with 2D transition-metal dichalcogenides. Finally, the PCE of Zr2CO2/SiS2 heterobilayer is evaluated using both the spectroscopy-limited maximum efficiency limit and the Shockley–Queisser framework. The calculated PCE ranges between 16.58 % and 26.44 %, underscoring the potential of this heterostructure for photovoltaic applications.
Huacarpuma, Bill D. Aparicio; Pereira, Teldo A. S.; Milošević, Milorad V.; Silva, Alysson M. A.; Dias, Alexandre C.; Junior, Luiz A. Ribeiro
Light-harvesting efficiency and excitonic properties of a two-dimensional Zr2CO2/SiS2 heterobilayer Journal Article
Em: Surfaces and Interfaces, vol. 98, 2026, ISSN: 2468-0230.
@article{Huacarpuma2026b,
title = {Light-harvesting efficiency and excitonic properties of a two-dimensional Zr2CO2/SiS2 heterobilayer},
author = {Bill D. Aparicio Huacarpuma and Teldo A.S. Pereira and Milorad V. Milošević and Alysson M.A. Silva and Alexandre C. Dias and Luiz A. Ribeiro Junior},
doi = {10.1016/j.surfin.2026.110557},
issn = {2468-0230},
year = {2026},
date = {2026-10-01},
urldate = {2026-10-00},
journal = {Surfaces and Interfaces},
volume = {98},
publisher = {Elsevier BV},
abstract = {Their exceptional electronic properties often promote two-dimensional (2D) heterostructures for solar cell applications. However, systematic investigations into the influence of excitonic effects on their optical response and power conversion efficiency (PCE) remain scarce. Here, we present a comprehensive first-principles study of the structural, thermodynamic, electronic, optical, and excitonic properties of the 2D Zr2CO2/SiS2 heterobilayer. Our electronic structure analysis shows that the system is an indirect semiconductor, exhibiting band gaps of 0.35 eV at the PBE level and 1.13 eV at the HSE06 range-hybrid functional. To clarify its optical and excitonic behavior, we employ a tight-binding model combined with the Bethe–Salpeter equation (BSE), and analyze the response using both the independent-particle approximation and the BSE formalism. Quantum-confinement-induced excitonic effects yield a high binding energy of 171 meV, comparable with 2D transition-metal dichalcogenides. Finally, the PCE of Zr2CO2/SiS2 heterobilayer is evaluated using both the spectroscopy-limited maximum efficiency limit and the Shockley–Queisser framework. The calculated PCE ranges between 16.58 % and 26.44 %, underscoring the potential of this heterostructure for photovoltaic applications.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Their exceptional electronic properties often promote two-dimensional (2D) heterostructures for solar cell applications. However, systematic investigations into the influence of excitonic effects on their optical response and power conversion efficiency (PCE) remain scarce. Here, we present a comprehensive first-principles study of the structural, thermodynamic, electronic, optical, and excitonic properties of the 2D Zr2CO2/SiS2 heterobilayer. Our electronic structure analysis shows that the system is an indirect semiconductor, exhibiting band gaps of 0.35 eV at the PBE level and 1.13 eV at the HSE06 range-hybrid functional. To clarify its optical and excitonic behavior, we employ a tight-binding model combined with the Bethe–Salpeter equation (BSE), and analyze the response using both the independent-particle approximation and the BSE formalism. Quantum-confinement-induced excitonic effects yield a high binding energy of 171 meV, comparable with 2D transition-metal dichalcogenides. Finally, the PCE of Zr2CO2/SiS2 heterobilayer is evaluated using both the spectroscopy-limited maximum efficiency limit and the Shockley–Queisser framework. The calculated PCE ranges between 16.58 % and 26.44 %, underscoring the potential of this heterostructure for photovoltaic applications.
Shafiei, Mohammad; Fazileh, Farhad; Milošević, Milorad V.
Optical activation of nonlinear Hall effect in topological insulators with warped Fermi surface Miscellaneous
2026.
@misc{shafiei2026opticalactivationnonlinearhall,
title = {Optical activation of nonlinear Hall effect in topological insulators with warped Fermi surface},
author = {Mohammad Shafiei and Farhad Fazileh and Milorad V. Milošević},
url = {https://arxiv.org/abs/2609.15460},
year = {2026},
date = {2026-09-14},
urldate = {2026-01-01},
abstract = {Topological insulators (TIs) with hexagonally warped Fermi surface are natural platforms for the nonlinear Hall effect, as warping breaks inversion symmetry while preserving time-reversal symmetry (TRS). Here we show that this inversion breaking alone is insufficient: although warping generates a strongly anisotropic Berry curvature, the preserved threefold rotational symmetry forces the equilibrium Berry curvature dipole (BCD) to vanish identically. We demonstrate that linearly polarized light removes this symmetry obstruction: in the off-resonant Floquet regime, it lowers the rotational symmetry while preserving TRS, thereby generating a finite BCD whose magnitude, orientation, and sign are continuously tunable by the light intensity and polarization. For realistic Bi2Te3 parameters, we show that the induced BCD reaches ∼0.03~nm, yielding microampere-scale nonlinear Hall currents under experimentally accessible conditions. Our results therefore establish Floquet symmetry engineering as a route to activating the symmetry-forbidden nonlinear transport on TI surfaces without breaking the TRS.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
Topological insulators (TIs) with hexagonally warped Fermi surface are natural platforms for the nonlinear Hall effect, as warping breaks inversion symmetry while preserving time-reversal symmetry (TRS). Here we show that this inversion breaking alone is insufficient: although warping generates a strongly anisotropic Berry curvature, the preserved threefold rotational symmetry forces the equilibrium Berry curvature dipole (BCD) to vanish identically. We demonstrate that linearly polarized light removes this symmetry obstruction: in the off-resonant Floquet regime, it lowers the rotational symmetry while preserving TRS, thereby generating a finite BCD whose magnitude, orientation, and sign are continuously tunable by the light intensity and polarization. For realistic Bi2Te3 parameters, we show that the induced BCD reaches ∼0.03~nm, yielding microampere-scale nonlinear Hall currents under experimentally accessible conditions. Our results therefore establish Floquet symmetry engineering as a route to activating the symmetry-forbidden nonlinear transport on TI surfaces without breaking the TRS.
Yang, C. H.; Milošević, Milorad V.; Peeters, F. M.; Lavor, Icaro R.
Twist-induced optical transmission and cross-polarization effects in black-phosphorene–calcite heterostructures Journal Article
Em: Phys. Rev. B, vol. 114, não 16, 2026, ISSN: 2469-9969.
@article{Yang2026,
title = {Twist-induced optical transmission and cross-polarization effects in black-phosphorene–calcite heterostructures},
author = {C. H. Yang and Milorad V. Milošević and F. M. Peeters and Icaro R. Lavor},
doi = {10.1103/kh8y-fqvm},
issn = {2469-9969},
year = {2026},
date = {2026-09-02},
urldate = {2026-09-00},
journal = {Phys. Rev. B},
volume = {114},
number = {16},
publisher = {American Physical Society (APS)},
abstract = {The anisotropy of black phosphorene (BP) and calcite endows light transmission with novel tunable features. A multilayer dielectric structure incorporating BP-calcite is designed. Using the transfer matrix method, the modulation of light reflectance, transmittance, and absorptance by incident light as well as the twist angles of BP and calcite is systematically investigated. When the principal axes of BP and calcite are rotated within the plane of incidence, copolarized and cross-polarized reflected and transmitted waves are induced, thereby enabling flexible modulation of the magnitude and peak positions of light absorption under TE and TM polarizations, which vary monotonically with the increase of twist angles. Under grazing incidence of TE mode, with a fixed twist angle of calcite, absorption near 20 THz exhibits robust characteristics, while other absorption peaks show a blueshift with increasing BP twist angle. In contrast, with a fixed BP twist angle, absorption peaks above 40 THz exhibit a redshift with increasing calcite twist angle. The generation mechanism of cross-polarization is analyzed and effectively enhanced using a Kretschmann-like structure. This study provides an important theoretical foundation for the regulation of light transmission in multilayer anisotropic materials, enhancement of cross-polarization, and the design and fabrication of optical functional devices.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
The anisotropy of black phosphorene (BP) and calcite endows light transmission with novel tunable features. A multilayer dielectric structure incorporating BP-calcite is designed. Using the transfer matrix method, the modulation of light reflectance, transmittance, and absorptance by incident light as well as the twist angles of BP and calcite is systematically investigated. When the principal axes of BP and calcite are rotated within the plane of incidence, copolarized and cross-polarized reflected and transmitted waves are induced, thereby enabling flexible modulation of the magnitude and peak positions of light absorption under TE and TM polarizations, which vary monotonically with the increase of twist angles. Under grazing incidence of TE mode, with a fixed twist angle of calcite, absorption near 20 THz exhibits robust characteristics, while other absorption peaks show a blueshift with increasing BP twist angle. In contrast, with a fixed BP twist angle, absorption peaks above 40 THz exhibit a redshift with increasing calcite twist angle. The generation mechanism of cross-polarization is analyzed and effectively enhanced using a Kretschmann-like structure. This study provides an important theoretical foundation for the regulation of light transmission in multilayer anisotropic materials, enhancement of cross-polarization, and the design and fabrication of optical functional devices.
Zhang, T. H.; Xiao, Y. M.; Li, Y.; Li, Q. N.; Xu, W.; Peeters, F. M.; Milošević, Milorad V.
Em: vol. 140, não 8, 2026, ISSN: 1089-7550.
@article{Zhang2026,
title = {Hall optical conductivity and Faraday rotation of monolayer transition metal dichalcogenides in the presence of proximity-induced exchange interaction and optical pumping},
author = {T. H. Zhang and Y. M. Xiao and Y. Li and Q. N. Li and W. Xu and F. M. Peeters and Milorad V. Milošević },
doi = {10.1063/5.0338159},
issn = {1089-7550},
year = {2026},
date = {2026-08-28},
urldate = {2026-08-28},
volume = {140},
number = {8},
publisher = {AIP Publishing},
abstract = {<jats:p>We present a detailed theoretical study on the optical conductivity and Faraday rotation of monolayer transition metal dichalcogenides (ML-TMDs) in the presence of proximity-induced exchange interaction introduced by a magnetic substrate, off-resonant light induced gap, a perpendicular electrical field, and a circularly polarized optical pumping. Taking monolayer molybdenum disulfide as an example, we develop a self-consistent quasi-equilibrium electronic system in the presence of circularly polarized optical pumping using the Boltzmann equation under the relaxation time approximation. The photoinduced carrier densities are evaluated by the corresponding rate equation, and the valley-resolved chemical potentials are determined self-consistently. The longitudinal and transverse (Hall) optical conductivities are calculated using the standard Kubo formula. It has been shown that the optical absorption, the optical Hall effect, and significant Faraday rotation angle can be effectively tuned by the proximity-induced exchange interaction, off-resonant light induced gap parameter, perpendicular electrical field, as well as the pumping photon energy and intensity. The results obtained suggest potential applications of optically modulated ML-TMD materials in optically tunable electronic and valleytronic devices.</jats:p>},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
<jats:p>We present a detailed theoretical study on the optical conductivity and Faraday rotation of monolayer transition metal dichalcogenides (ML-TMDs) in the presence of proximity-induced exchange interaction introduced by a magnetic substrate, off-resonant light induced gap, a perpendicular electrical field, and a circularly polarized optical pumping. Taking monolayer molybdenum disulfide as an example, we develop a self-consistent quasi-equilibrium electronic system in the presence of circularly polarized optical pumping using the Boltzmann equation under the relaxation time approximation. The photoinduced carrier densities are evaluated by the corresponding rate equation, and the valley-resolved chemical potentials are determined self-consistently. The longitudinal and transverse (Hall) optical conductivities are calculated using the standard Kubo formula. It has been shown that the optical absorption, the optical Hall effect, and significant Faraday rotation angle can be effectively tuned by the proximity-induced exchange interaction, off-resonant light induced gap parameter, perpendicular electrical field, as well as the pumping photon energy and intensity. The results obtained suggest potential applications of optically modulated ML-TMD materials in optically tunable electronic and valleytronic devices.</jats:p>
Conti, Sara; Chaves, Andrey; Hamilton, Alexander R.; Tempere, Jacques; Milošević, Milorad V.; Neilson, David
Gross-Pitaevskii theory for an excitonic Bose supersolid Journal Article
Em: Phys. Rev. B, vol. 114, não 2, 2026, ISSN: 2469-9969.
@article{Conti2026,
title = {Gross-Pitaevskii theory for an excitonic Bose supersolid},
author = {Sara Conti and Andrey Chaves and Alexander R. Hamilton and Jacques Tempere and Milorad V. Milošević and David Neilson},
doi = {10.1103/d37x-4mhx},
issn = {2469-9969},
year = {2026},
date = {2026-07-06},
journal = {Phys. Rev. B},
volume = {114},
number = {2},
publisher = {American Physical Society (APS)},
abstract = {We show that interlayer excitons in double-layer semiconductor heterostructures can form a Bose solid which is a Bose supersolid characterized by exactly one exciton per lattice site. This would be the first realization of an supersolid in an electronic device. Capturing the characteristics and associated emergent phenomena of the exciton supersolid requires extending the Gross-Pitaevskii formalism to include strong two-particle correlations and exclude exciton self-interactions. We develop such a formalism. We apply it across experimentally accessible exciton densities and interlayer separations, and we show that its solutions incorporate both superfluid and supersolid ground states. This extended framework allows us to determine the superfluid-supersolid transition and explore the low-temperature properties of the exciton supersolid across its complete parameter space.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We show that interlayer excitons in double-layer semiconductor heterostructures can form a Bose solid which is a Bose supersolid characterized by exactly one exciton per lattice site. This would be the first realization of an supersolid in an electronic device. Capturing the characteristics and associated emergent phenomena of the exciton supersolid requires extending the Gross-Pitaevskii formalism to include strong two-particle correlations and exclude exciton self-interactions. We develop such a formalism. We apply it across experimentally accessible exciton densities and interlayer separations, and we show that its solutions incorporate both superfluid and supersolid ground states. This extended framework allows us to determine the superfluid-supersolid transition and explore the low-temperature properties of the exciton supersolid across its complete parameter space.
Huacarpuma, Bill D. Aparicio; Bastos, Carlos M. O.; Kenfack-Sadem, C.; Monteiro, Fábio F.; Tiwari, Santosh K.; Milošević, Milorad V.; Dias, Alexandre C.; Ribeiro, L. A.
Structural stability, excitonic effects, and solar photovoltaic energy response in functionalized 2D MOenes Journal Article
Em: Computational Condensed Matter, vol. 47, 2026, ISSN: 2352-2143.
@article{AparicioHuacarpuma2026,
title = {Structural stability, excitonic effects, and solar photovoltaic energy response in functionalized 2D MOenes},
author = {Bill D. Aparicio Huacarpuma and Carlos M. O. Bastos and C. Kenfack-Sadem and Fábio F. Monteiro and Santosh K. Tiwari and Milorad V. Milošević and Alexandre C. Dias and L. A. Ribeiro},
doi = {10.1016/j.cocom.2026.e01326},
issn = {2352-2143},
year = {2026},
date = {2026-07-01},
journal = {Computational Condensed Matter},
volume = {47},
publisher = {Elsevier BV},
abstract = {2D MOenes (single-layer dimetal oxides), a recently proposed family of transition-metal oxides with the general formula
, have emerged as oxide analogs of MXenes. However, optoelectronic and photovoltaic properties of these nanosystems remain largely unexplored. Here, using first-principles DFT tool combined with semi-empirical strategies, we systematically investigate the structural, mechanical, electronic, optical, excitonic, and photovoltaic characteristics of functionalized and Janus MOene monolayers. Herein, fifteen candidate MOenes have been examined; phonon dispersion calculations identify twelve dynamically stable structures, while three are unstable. Elastic constant analysis reveals that the stable MOenes and their Janus counterparts are mechanically flexible, isotropic, and possess relatively high Young’s moduli. Electronic structure calculations show that several stable monolayers are indirect-gap semiconductors with band gaps ranging from 0.20 eV to 0.76 eV. Optical response analysis reveals strong, broadband absorption across the infrared, visible, and ultraviolet regions, indicating a favorable light-harvesting capability. In addition, pronounced excitonic effects arising from reduced dimensionality yield binding energies of 48–208 meV, underscoring their critical role in charge-generation processes. These results show that functionalized and Janus MOenes could be applied in photovoltaic devices if efficient methods to enhance their absorbance are developed.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
2D MOenes (single-layer dimetal oxides), a recently proposed family of transition-metal oxides with the general formula
, have emerged as oxide analogs of MXenes. However, optoelectronic and photovoltaic properties of these nanosystems remain largely unexplored. Here, using first-principles DFT tool combined with semi-empirical strategies, we systematically investigate the structural, mechanical, electronic, optical, excitonic, and photovoltaic characteristics of functionalized and Janus MOene monolayers. Herein, fifteen candidate MOenes have been examined; phonon dispersion calculations identify twelve dynamically stable structures, while three are unstable. Elastic constant analysis reveals that the stable MOenes and their Janus counterparts are mechanically flexible, isotropic, and possess relatively high Young’s moduli. Electronic structure calculations show that several stable monolayers are indirect-gap semiconductors with band gaps ranging from 0.20 eV to 0.76 eV. Optical response analysis reveals strong, broadband absorption across the infrared, visible, and ultraviolet regions, indicating a favorable light-harvesting capability. In addition, pronounced excitonic effects arising from reduced dimensionality yield binding energies of 48–208 meV, underscoring their critical role in charge-generation processes. These results show that functionalized and Janus MOenes could be applied in photovoltaic devices if efficient methods to enhance their absorbance are developed.
, have emerged as oxide analogs of MXenes. However, optoelectronic and photovoltaic properties of these nanosystems remain largely unexplored. Here, using first-principles DFT tool combined with semi-empirical strategies, we systematically investigate the structural, mechanical, electronic, optical, excitonic, and photovoltaic characteristics of functionalized and Janus MOene monolayers. Herein, fifteen candidate MOenes have been examined; phonon dispersion calculations identify twelve dynamically stable structures, while three are unstable. Elastic constant analysis reveals that the stable MOenes and their Janus counterparts are mechanically flexible, isotropic, and possess relatively high Young’s moduli. Electronic structure calculations show that several stable monolayers are indirect-gap semiconductors with band gaps ranging from 0.20 eV to 0.76 eV. Optical response analysis reveals strong, broadband absorption across the infrared, visible, and ultraviolet regions, indicating a favorable light-harvesting capability. In addition, pronounced excitonic effects arising from reduced dimensionality yield binding energies of 48–208 meV, underscoring their critical role in charge-generation processes. These results show that functionalized and Janus MOenes could be applied in photovoltaic devices if efficient methods to enhance their absorbance are developed.
Bertini, Riccardo; Wang, Xueqiao; Slizovskiy, Sergey; Zheng, Zhiren; Barrier, Julien; Pizzo, Chiara; Smeyers, Robin; Nowakowski, Krystian; Agarwal, Hitesh; Moreno, Alvaro; Jorissen, Bert; Watanabe, Kenji; Taniguchi, Takashi; Milošević, Milorad V.; Covaci, Lucian; Fal'ko, Vladimir; Jarillo-Herrero, Pablo; Kumar, Roshan Krishna; Koppens, Frank H. L.
Bandwidth-Limited Critical Currents in Electrically Tunable Moiré Bands Miscellaneous
2026.
@misc{bertini2026bandwidthlimitedcriticalcurrentselectrically,
title = {Bandwidth-Limited Critical Currents in Electrically Tunable Moiré Bands},
author = {Riccardo Bertini and Xueqiao Wang and Sergey Slizovskiy and Zhiren Zheng and Julien Barrier and Chiara Pizzo and Robin Smeyers and Krystian Nowakowski and Hitesh Agarwal and Alvaro Moreno and Bert Jorissen and Kenji Watanabe and Takashi Taniguchi and Milorad V. Milošević and Lucian Covaci and Vladimir Fal'ko and Pablo Jarillo-Herrero and Roshan Krishna Kumar and Frank H. L. Koppens},
url = {https://arxiv.org/abs/2607.01056},
year = {2026},
date = {2026-07-01},
urldate = {2026-01-01},
abstract = {Moiré superlattices host narrow minibands whose bandwidth governs correlated and topological phases. Here, we demonstrate that the bandwidth also sets the critical current for the onset of out-of-equilibrium transport. In bilayer graphene aligned to hexagonal boron nitride, we explore the high-current transport regime as we continuously flatten the valence miniband using an out-of-plane displacement field. We observe a significant reduction in the critical current, which is captured by a minimal analytical model and corresponds to the calculated narrowing of the miniband. Moreover, by comparing distinct moiré platforms, we show that the scaling between critical current and bandwidth is a universal feature of graphene superlattices. Our results reveal a direct link between miniband dispersion and high-current transport, and establish this regime as a fast and accessible electrical probe of bandwidth evolution.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
Moiré superlattices host narrow minibands whose bandwidth governs correlated and topological phases. Here, we demonstrate that the bandwidth also sets the critical current for the onset of out-of-equilibrium transport. In bilayer graphene aligned to hexagonal boron nitride, we explore the high-current transport regime as we continuously flatten the valence miniband using an out-of-plane displacement field. We observe a significant reduction in the critical current, which is captured by a minimal analytical model and corresponds to the calculated narrowing of the miniband. Moreover, by comparing distinct moiré platforms, we show that the scaling between critical current and bandwidth is a universal feature of graphene superlattices. Our results reveal a direct link between miniband dispersion and high-current transport, and establish this regime as a fast and accessible electrical probe of bandwidth evolution.
Cruz, Oscar Javier Gaona; Acosta, Jesús David González; Milošević, Milorad V.
Molecular dynamics investigation of functional group effects on water transport and ion rejection in multilayer graphene oxide membranes Journal Article
Em: Computational Materials Science, vol. 270, 2026, ISSN: 0927-0256.
@article{GaonaCruz2026,
title = {Molecular dynamics investigation of functional group effects on water transport and ion rejection in multilayer graphene oxide membranes},
author = {Oscar Javier Gaona Cruz and Jesús David González Acosta and Milorad V. Milošević},
doi = {10.1016/j.commatsci.2026.114759},
issn = {0927-0256},
year = {2026},
date = {2026-06-05},
journal = {Computational Materials Science},
volume = {270},
publisher = {Elsevier BV},
abstract = {Non-equilibrium molecular dynamics simulations are employed to investigate how oxygen-containing functional groups influence water transport and ion rejection in multilayer graphene oxide (GO) membranes. To isolate chemical effects from steric confinement, all membrane models share an identical geometry with fixed interlayer spacing and pore dimensions. The results reveal a non-linear dependence of desalination performance on surface chemistry. The rGO membrane exhibits the highest water permeability (
L m−2 h−1 bar−1), approximately 2.5 times higher than that of pristine GO, due to low-friction slip flow over graphitic domains, whereas selective removal of hydroxyl or epoxy groups reduces water flux, highlighting their role in maintaining hydrogen-bond connectivity within confined water networks. Ion rejection mechanisms are species-dependent: chloride exclusion is governed by steric confinement and hydration preservation, while sodium retention is controlled by interactions with oxygen-containing functional groups. Partial reduction of carboxyl density leads to an “ion-trap” regime characterized by increased intra-membrane ion accumulation despite enhanced permeability. These findings provide molecular-level insight into the role of surface chemistry in nanoconfined transport and offer design guidelines for optimizing GO membranes by balancing hydrophilic connectivity and interfacial friction.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Non-equilibrium molecular dynamics simulations are employed to investigate how oxygen-containing functional groups influence water transport and ion rejection in multilayer graphene oxide (GO) membranes. To isolate chemical effects from steric confinement, all membrane models share an identical geometry with fixed interlayer spacing and pore dimensions. The results reveal a non-linear dependence of desalination performance on surface chemistry. The rGO membrane exhibits the highest water permeability (
L m−2 h−1 bar−1), approximately 2.5 times higher than that of pristine GO, due to low-friction slip flow over graphitic domains, whereas selective removal of hydroxyl or epoxy groups reduces water flux, highlighting their role in maintaining hydrogen-bond connectivity within confined water networks. Ion rejection mechanisms are species-dependent: chloride exclusion is governed by steric confinement and hydration preservation, while sodium retention is controlled by interactions with oxygen-containing functional groups. Partial reduction of carboxyl density leads to an “ion-trap” regime characterized by increased intra-membrane ion accumulation despite enhanced permeability. These findings provide molecular-level insight into the role of surface chemistry in nanoconfined transport and offer design guidelines for optimizing GO membranes by balancing hydrophilic connectivity and interfacial friction.
L m−2 h−1 bar−1), approximately 2.5 times higher than that of pristine GO, due to low-friction slip flow over graphitic domains, whereas selective removal of hydroxyl or epoxy groups reduces water flux, highlighting their role in maintaining hydrogen-bond connectivity within confined water networks. Ion rejection mechanisms are species-dependent: chloride exclusion is governed by steric confinement and hydration preservation, while sodium retention is controlled by interactions with oxygen-containing functional groups. Partial reduction of carboxyl density leads to an “ion-trap” regime characterized by increased intra-membrane ion accumulation despite enhanced permeability. These findings provide molecular-level insight into the role of surface chemistry in nanoconfined transport and offer design guidelines for optimizing GO membranes by balancing hydrophilic connectivity and interfacial friction.
Nambisan, Ameya; Günzler, Simon; Rieger, Dennis; Gosling, Nicolas; Geisert, Simon; Carpentier, Victor; Zapata, Nicolas; Field, Mitchell; Milošević, Milorad V.; Lopez, Carlos A. Diaz; Padurariu, Ciprian; Kubala, Björn; Ankerhold, Joachim; Wernsdorfer, Wolfgang; Spiecker, Martin; Pop, Ioan M.
Quantum coherent manipulation and readout of superconducting vortex states Journal Article
Em: Nature, vol. 653, não 8113, pp. 63–67, 2026, ISSN: 1476-4687.
@article{Nambisan2026,
title = {Quantum coherent manipulation and readout of superconducting vortex states},
author = {Ameya Nambisan and Simon Günzler and Dennis Rieger and Nicolas Gosling and Simon Geisert and Victor Carpentier and Nicolas Zapata and Mitchell Field and Milorad V. Milošević and Carlos A. Diaz Lopez and Ciprian Padurariu and Björn Kubala and Joachim Ankerhold and Wolfgang Wernsdorfer and Martin Spiecker and Ioan M. Pop},
doi = {10.1038/s41586-026-10441-7},
issn = {1476-4687},
year = {2026},
date = {2026-05-07},
urldate = {2026-05-07},
journal = {Nature},
volume = {653},
number = {8113},
pages = {63–67},
publisher = {Springer Science and Business Media LLC},
abstract = {<jats:title>Abstract</jats:title>
<jats:p>
A defining characteristic of superconductors is their tendency to expel magnetic fields, yet above a critical threshold, magnetic flux penetrates in discrete quanta carried by Abrikosov vortices
<jats:sup>1</jats:sup>
. The superconducting gap is completely suppressed at the vortex core, rendering them dissipative, semi-classical entities that impact applications from high-current-density wires to quantum devices. Material disorder can drive a crossover to vortices that preserve an energy gap at the core
<jats:sup>2–4</jats:sup>
, owing to intrinsic
<jats:sup>5</jats:sup>
or emergent granularity on the scale of the coherence length
<jats:sup>2,6</jats:sup>
. Although quantum vortex behaviour could emerge in this effective tunnel-junction regime
<jats:sup>7</jats:sup>
, and signatures have been observed in diverse systems
<jats:sup>8–10</jats:sup>
, coherent manipulation of vortex states has remained elusive. Here we present evidence that vortices trapped in granular superconducting films can behave as two-level systems, exhibiting microsecond-range quantum coherence and energy relaxation times that reach fractions of a millisecond. Using the tools of circuit quantum electrodynamics
<jats:sup>11</jats:sup>
, we perform coherent manipulation and quantum non-demolition readout of vortex states in granular aluminium microwave resonators, heralding future directions for quantum information processing, materials characterization and sensing.
</jats:p>},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
<jats:title>Abstract</jats:title>
<jats:p>
A defining characteristic of superconductors is their tendency to expel magnetic fields, yet above a critical threshold, magnetic flux penetrates in discrete quanta carried by Abrikosov vortices
<jats:sup>1</jats:sup>
. The superconducting gap is completely suppressed at the vortex core, rendering them dissipative, semi-classical entities that impact applications from high-current-density wires to quantum devices. Material disorder can drive a crossover to vortices that preserve an energy gap at the core
<jats:sup>2–4</jats:sup>
, owing to intrinsic
<jats:sup>5</jats:sup>
or emergent granularity on the scale of the coherence length
<jats:sup>2,6</jats:sup>
. Although quantum vortex behaviour could emerge in this effective tunnel-junction regime
<jats:sup>7</jats:sup>
, and signatures have been observed in diverse systems
<jats:sup>8–10</jats:sup>
, coherent manipulation of vortex states has remained elusive. Here we present evidence that vortices trapped in granular superconducting films can behave as two-level systems, exhibiting microsecond-range quantum coherence and energy relaxation times that reach fractions of a millisecond. Using the tools of circuit quantum electrodynamics
<jats:sup>11</jats:sup>
, we perform coherent manipulation and quantum non-demolition readout of vortex states in granular aluminium microwave resonators, heralding future directions for quantum information processing, materials characterization and sensing.
</jats:p>
<jats:p>
A defining characteristic of superconductors is their tendency to expel magnetic fields, yet above a critical threshold, magnetic flux penetrates in discrete quanta carried by Abrikosov vortices
<jats:sup>1</jats:sup>
. The superconducting gap is completely suppressed at the vortex core, rendering them dissipative, semi-classical entities that impact applications from high-current-density wires to quantum devices. Material disorder can drive a crossover to vortices that preserve an energy gap at the core
<jats:sup>2–4</jats:sup>
, owing to intrinsic
<jats:sup>5</jats:sup>
or emergent granularity on the scale of the coherence length
<jats:sup>2,6</jats:sup>
. Although quantum vortex behaviour could emerge in this effective tunnel-junction regime
<jats:sup>7</jats:sup>
, and signatures have been observed in diverse systems
<jats:sup>8–10</jats:sup>
, coherent manipulation of vortex states has remained elusive. Here we present evidence that vortices trapped in granular superconducting films can behave as two-level systems, exhibiting microsecond-range quantum coherence and energy relaxation times that reach fractions of a millisecond. Using the tools of circuit quantum electrodynamics
<jats:sup>11</jats:sup>
, we perform coherent manipulation and quantum non-demolition readout of vortex states in granular aluminium microwave resonators, heralding future directions for quantum information processing, materials characterization and sensing.
</jats:p>
Girod, Robin; Gordon, Kyle Van; Faraji, Fahim; Mychinko, Mikhail; Bevilacqua, Francisco; Sevik, Cem; Milošević, Milorad V.; Liz‐Marzán, Luis M.; Bals, Sara
Chirality Transfer via Orientational Order of Micellar Assemblies on Gold Nanocrystals Journal Article
Em: Advanced Materials, 2026, ISSN: 1521-4095.
@article{Girod2026,
title = {Chirality Transfer via Orientational Order of Micellar Assemblies on Gold Nanocrystals},
author = {Robin Girod and Kyle Van Gordon and Fahim Faraji and Mikhail Mychinko and Francisco Bevilacqua and Cem Sevik and Milorad V. Milošević and Luis M. Liz‐Marzán and Sara Bals},
doi = {10.1002/adma.72905},
issn = {1521-4095},
year = {2026},
date = {2026-03-27},
urldate = {2026-03-27},
journal = {Advanced Materials},
publisher = {Wiley},
abstract = {<jats:title>ABSTRACT</jats:title>
<jats:p>Chiral Au nanocrystals are promising materials for biosensing and therapeutic applications. However, how chirality emerges during their seed‐mediated synthesis remains unclear, leading to limited control over morphologies and chiroptical properties. Herein, it is shown that chiral growth can be mediated by orientational order of chiral micelles at Au surfaces. Quantitative 3D electron microscopy and molecular dynamics simulations reveal growth rules for this mechanism and demonstrate that worm‐like micelles register with preferential crystal directions at the surface of the seeds to template the growth of hierarchically chiral features. These features have a specific torsion‐orientation coupling, which explains how both the molecular chiral inducer and the seed crystal structure can act as stereoselective parameters. These analyses suggest a new role of surfactant assemblies in seed‐mediated synthesis, and uncover fundamental aspects of chirality transfer with implications for the rational synthesis of chiral and anisotropic nanostructures.</jats:p>},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
<jats:title>ABSTRACT</jats:title>
<jats:p>Chiral Au nanocrystals are promising materials for biosensing and therapeutic applications. However, how chirality emerges during their seed‐mediated synthesis remains unclear, leading to limited control over morphologies and chiroptical properties. Herein, it is shown that chiral growth can be mediated by orientational order of chiral micelles at Au surfaces. Quantitative 3D electron microscopy and molecular dynamics simulations reveal growth rules for this mechanism and demonstrate that worm‐like micelles register with preferential crystal directions at the surface of the seeds to template the growth of hierarchically chiral features. These features have a specific torsion‐orientation coupling, which explains how both the molecular chiral inducer and the seed crystal structure can act as stereoselective parameters. These analyses suggest a new role of surfactant assemblies in seed‐mediated synthesis, and uncover fundamental aspects of chirality transfer with implications for the rational synthesis of chiral and anisotropic nanostructures.</jats:p>
<jats:p>Chiral Au nanocrystals are promising materials for biosensing and therapeutic applications. However, how chirality emerges during their seed‐mediated synthesis remains unclear, leading to limited control over morphologies and chiroptical properties. Herein, it is shown that chiral growth can be mediated by orientational order of chiral micelles at Au surfaces. Quantitative 3D electron microscopy and molecular dynamics simulations reveal growth rules for this mechanism and demonstrate that worm‐like micelles register with preferential crystal directions at the surface of the seeds to template the growth of hierarchically chiral features. These features have a specific torsion‐orientation coupling, which explains how both the molecular chiral inducer and the seed crystal structure can act as stereoselective parameters. These analyses suggest a new role of surfactant assemblies in seed‐mediated synthesis, and uncover fundamental aspects of chirality transfer with implications for the rational synthesis of chiral and anisotropic nanostructures.</jats:p>
Cardoso, Claudia; Kandemir, Zafer; D'Amico, Pino; Sesti, Giacomo; Şendur, Kürşat; Milošević, Milorad V.; Sevik, Cem
Many-body effects and excitonic corrections in the optical response of two-dimensional metallic MXenes Journal Article
Em: Phys. Rev. B, vol. 113, não 12, 2026, ISSN: 2469-9969.
@article{Cardoso2026,
title = {Many-body effects and excitonic corrections in the optical response of two-dimensional metallic MXenes},
author = {Claudia Cardoso and Zafer Kandemir and Pino D'Amico and Giacomo Sesti and Kürşat Şendur and Milorad V. Milošević and Cem Sevik},
doi = {10.1103/hyk9-mqpx},
issn = {2469-9969},
year = {2026},
date = {2026-03-16},
journal = {Phys. Rev. B},
volume = {113},
number = {12},
publisher = {American Physical Society (APS)},
abstract = {<jats:p>Describing the electronic and excitonic properties of two-dimensional metallic materials is challenging due to the reduced dielectric screening, which enhances many-body interactions and influences the optical response. In this work, we present a comprehensive study of many-body effects on the optical properties of two-dimensional (2D) metallic MXenes—a large family of emerging layered materials with significant potential for optoelectronic, sensing, and energy-harvesting applications. Using state-of-the-art methods, we explicitly treat intraband transitions and make use of a full frequency description of the screened Coulomb interaction, two aspects that are particularly important when treating many-body effects in metals. Our results reveal that many-body effects substantially modify the band structures of these metallic monolayers, reflecting the limited screening characteristic of atomically thin systems. The GW corrections lead to pronounced changes in the absorption spectra already at the independent-particle level. In contrast, the inclusion of electron-hole interactions through the Bethe-Salpeter equation (BSE) produces comparatively smaller modifications, which we attribute to the finite density of states at the Fermi level in these metallic systems. Overall, our findings highlight the necessity of explicitly accounting for many-body interactions to achieve reliable predictions of the optical properties of 2D metallic materials, and they establish key design principles for MXene-based optoelectronic applications.</jats:p>},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
<jats:p>Describing the electronic and excitonic properties of two-dimensional metallic materials is challenging due to the reduced dielectric screening, which enhances many-body interactions and influences the optical response. In this work, we present a comprehensive study of many-body effects on the optical properties of two-dimensional (2D) metallic MXenes—a large family of emerging layered materials with significant potential for optoelectronic, sensing, and energy-harvesting applications. Using state-of-the-art methods, we explicitly treat intraband transitions and make use of a full frequency description of the screened Coulomb interaction, two aspects that are particularly important when treating many-body effects in metals. Our results reveal that many-body effects substantially modify the band structures of these metallic monolayers, reflecting the limited screening characteristic of atomically thin systems. The GW corrections lead to pronounced changes in the absorption spectra already at the independent-particle level. In contrast, the inclusion of electron-hole interactions through the Bethe-Salpeter equation (BSE) produces comparatively smaller modifications, which we attribute to the finite density of states at the Fermi level in these metallic systems. Overall, our findings highlight the necessity of explicitly accounting for many-body interactions to achieve reliable predictions of the optical properties of 2D metallic materials, and they establish key design principles for MXene-based optoelectronic applications.</jats:p>
Zarkua, Zviadi; Smeyers, Robin; Seliverstov, Aleksandr; Villarreal, Renan; Lotfy, Ahmed Samir; Joris, Rikkie; Saad, Muhammad; Tsai, Hung-Chieh; Gendt, Stefan De; Brems, Steven; Feyter, Steven De; Junge, Felix; Hofsäss, Hans; Santo, Giovanni Di; Petaccia, Luca; Achilli, Simona; Åhlgren, E. Harriet; Peeters, François M.; Milošević, Milorad V.; Covaci, Lucian; Pereira, Lino M. C.
Electronic effects of localized strain in graphene Journal Article
Em: Carbon, vol. 251, 2026, ISSN: 0008-6223.
@article{Zarkua2026,
title = {Electronic effects of localized strain in graphene},
author = {Zviadi Zarkua and Robin Smeyers and Aleksandr Seliverstov and Renan Villarreal and Ahmed Samir Lotfy and Rikkie Joris and Muhammad Saad and Hung-Chieh Tsai and Stefan De Gendt and Steven Brems and Steven De Feyter and Felix Junge and Hans Hofsäss and Giovanni Di Santo and Luca Petaccia and Simona Achilli and E. Harriet Åhlgren and François M. Peeters and Milorad V. Milošević and Lucian Covaci and Lino M. C. Pereira},
doi = {10.1016/j.carbon.2026.121343},
issn = {0008-6223},
year = {2026},
date = {2026-03-05},
journal = {Carbon},
volume = {251},
publisher = {Elsevier BV},
abstract = {Strain is a key tuning parameter in solid-state systems, but most studies focus on strain fields extending over tens of nanometers or more. Here we investigate the extreme limit of ultra-localized strain in graphene, introduced through bond defects generated by ultralow-energy implantation of noble gas ions. Using molecular dynamics simulations, Raman spectroscopy, and scanning tunneling microscopy, we identify the formation and thermal stability of bond defects that locally stretch only a few Csingle bondC bonds without removing or substituting atoms. Tight-binding calculations reveal that such bond defects induce local charge trapping, leading to substantial Fermi-level shifts. Synchrotron-based angle-resolved photoemission spectroscopy directly confirms these predictions: even at modest defect densities (
), the graphene Fermi level shifts by up to 0.3 eV. This strong effect is remarkable given that it is achieved without altering graphene’s composition, in contrast to conventional impurity doping or vacancy formation. Upon thermal annealing, the electronic structure recovers towards the pristine state, showing that these effects can be tuned and reversed. Our results establish bond defects as a new class of functional disorder in graphene, capable of strongly modifying its electronic properties solely by bond rearrangement.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Strain is a key tuning parameter in solid-state systems, but most studies focus on strain fields extending over tens of nanometers or more. Here we investigate the extreme limit of ultra-localized strain in graphene, introduced through bond defects generated by ultralow-energy implantation of noble gas ions. Using molecular dynamics simulations, Raman spectroscopy, and scanning tunneling microscopy, we identify the formation and thermal stability of bond defects that locally stretch only a few Csingle bondC bonds without removing or substituting atoms. Tight-binding calculations reveal that such bond defects induce local charge trapping, leading to substantial Fermi-level shifts. Synchrotron-based angle-resolved photoemission spectroscopy directly confirms these predictions: even at modest defect densities (
), the graphene Fermi level shifts by up to 0.3 eV. This strong effect is remarkable given that it is achieved without altering graphene’s composition, in contrast to conventional impurity doping or vacancy formation. Upon thermal annealing, the electronic structure recovers towards the pristine state, showing that these effects can be tuned and reversed. Our results establish bond defects as a new class of functional disorder in graphene, capable of strongly modifying its electronic properties solely by bond rearrangement.
), the graphene Fermi level shifts by up to 0.3 eV. This strong effect is remarkable given that it is achieved without altering graphene’s composition, in contrast to conventional impurity doping or vacancy formation. Upon thermal annealing, the electronic structure recovers towards the pristine state, showing that these effects can be tuned and reversed. Our results establish bond defects as a new class of functional disorder in graphene, capable of strongly modifying its electronic properties solely by bond rearrangement.
Gorkan, Taylan; Ozbey, Dogukan Hazar; Sevik, Cem; Milošević, Milorad V.; Durgun, Engin
Symmetry-driven transitions between flat bands and Dirac cones in bilayer kagome lattices Journal Article
Em: Phys. Rev. B, vol. 113, não 12, 2026, ISSN: 2469-9969.
@article{Gorkan2026,
title = {Symmetry-driven transitions between flat bands and Dirac cones in bilayer kagome lattices},
author = {Taylan Gorkan and Dogukan Hazar Ozbey and Cem Sevik and Milorad V. Milošević and Engin Durgun},
doi = {10.1103/jn5j-j8bw},
issn = {2469-9969},
year = {2026},
date = {2026-03-02},
journal = {Phys. Rev. B},
volume = {113},
number = {12},
publisher = {American Physical Society (APS)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Gorkan, Taylan; Ozbey, Dogukan Hazar; Sevik, Cem; Milošević, Milorad V.; Durgun, Engin
Symmetry-driven transitions between flat bands and Dirac cones in bilayer kagome lattices Journal Article
Em: Phys. Rev. B, vol. 113, não 12, 2026, ISSN: 2469-9969.
@article{Gorkan2026b,
title = {Symmetry-driven transitions between flat bands and Dirac cones in bilayer kagome lattices},
author = {Taylan Gorkan and Dogukan Hazar Ozbey and Cem Sevik and Milorad V. Milošević and Engin Durgun},
doi = {10.1103/jn5j-j8bw},
issn = {2469-9969},
year = {2026},
date = {2026-03-02},
journal = {Phys. Rev. B},
volume = {113},
number = {12},
publisher = {American Physical Society (APS)},
abstract = {Flat bands (FBs) and Dirac cones represent two distinctive features of topological electronic systems; however, a unified mechanism enabling transitions between them has remained elusive to date. Here, we demonstrate a symmetry-governed and tunable transition from flat bands to Dirac cones in AB-stacked bilayer kagome lattices. This transition is mediated by the interplay among destructive quantum interference (DQI), 𝐶3 rotational symmetry, and spatial inversion symmetry. Strong interlayer coupling enhances DQI and stabilizes compact localized states that produce FBs, while weaker coupling allows 𝐶3 and inversion symmetries to dominate, giving rise to robust Dirac nodal points. Using a minimal tight-binding model, we map the continuous evolution of topological states, including type-II and type-III Dirac cones, spin-1 Dirac cones, and partial flat bands, as a function of interlayer coupling. We further demonstrate this transition mechanism by examining an AB-stacked bilayer derived from the experimentally synthesized Nb3TeCl7 structure. In particular, first-principles calculations on bilayer Nb3TeCl7 reveal that vertical strain (or pressure) modulates the interlayer interactions, enabling the full FB-Dirac cone transition sequence.These findings establish a realistic pathway for gaining deeper insight into flat-band physics and for engineering tunable topological phases in two-dimensional materials.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Flat bands (FBs) and Dirac cones represent two distinctive features of topological electronic systems; however, a unified mechanism enabling transitions between them has remained elusive to date. Here, we demonstrate a symmetry-governed and tunable transition from flat bands to Dirac cones in AB-stacked bilayer kagome lattices. This transition is mediated by the interplay among destructive quantum interference (DQI), 𝐶3 rotational symmetry, and spatial inversion symmetry. Strong interlayer coupling enhances DQI and stabilizes compact localized states that produce FBs, while weaker coupling allows 𝐶3 and inversion symmetries to dominate, giving rise to robust Dirac nodal points. Using a minimal tight-binding model, we map the continuous evolution of topological states, including type-II and type-III Dirac cones, spin-1 Dirac cones, and partial flat bands, as a function of interlayer coupling. We further demonstrate this transition mechanism by examining an AB-stacked bilayer derived from the experimentally synthesized Nb3TeCl7 structure. In particular, first-principles calculations on bilayer Nb3TeCl7 reveal that vertical strain (or pressure) modulates the interlayer interactions, enabling the full FB-Dirac cone transition sequence.These findings establish a realistic pathway for gaining deeper insight into flat-band physics and for engineering tunable topological phases in two-dimensional materials.
2025
Shafiei, Mohammad; Fazileh, Farhad; Milošević, Milorad V.
Linearly polarized light enables chiral edge transport in quasi-two-dimensional Dirac materials Journal Article
Em: Phys. Rev. B, vol. 112, não 23, 2025, ISSN: 2469-9969.
@article{Shafiei2025,
title = {Linearly polarized light enables chiral edge transport in quasi-two-dimensional Dirac materials},
author = {Mohammad Shafiei and Farhad Fazileh and Milorad V. Milošević},
doi = {10.1103/y6mf-rb2v},
issn = {2469-9969},
year = {2025},
date = {2025-12-24},
journal = {Phys. Rev. B},
volume = {112},
number = {23},
publisher = {American Physical Society (APS)},
abstract = {Floquet engineering with high-frequency light offers dynamic control over topological phases in quantum materials. While in 3D Dirac systems circularly polarized light is known to induce topological phase transitions via gap opening, linearly polarized light (LPL) has generally been considered ineffective. Here we show that in quasi-2D Dirac materials the second-order momentum term arising from the intersurface coupling can induce a topological phase transition under LPL, leading to chiral edge channels. Considering an ultrathin Bi2Se3 film as a representative system, we show that this transition occurs at experimentally accessible light intensities. Our results thus promote quasi-2D materials as viable platforms for light-controlled topological phases, expanding the potential of Floquet topological engineering.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Floquet engineering with high-frequency light offers dynamic control over topological phases in quantum materials. While in 3D Dirac systems circularly polarized light is known to induce topological phase transitions via gap opening, linearly polarized light (LPL) has generally been considered ineffective. Here we show that in quasi-2D Dirac materials the second-order momentum term arising from the intersurface coupling can induce a topological phase transition under LPL, leading to chiral edge channels. Considering an ultrathin Bi2Se3 film as a representative system, we show that this transition occurs at experimentally accessible light intensities. Our results thus promote quasi-2D materials as viable platforms for light-controlled topological phases, expanding the potential of Floquet topological engineering.
Rezaei, Nafise; Oganov, Artem R.; Ghojavand, Ali; Milošević, Milorad V.; Alaei, Mojtaba
Benchmarking First-Principles Approaches for Extracting Magnetic Exchange Interactions Miscellaneous
2025.
@misc{rezaei2025benchmarkingfirstprinciplesapproachesextracting,
title = {Benchmarking First-Principles Approaches for Extracting Magnetic Exchange Interactions},
author = {Nafise Rezaei and Artem R. Oganov and Ali Ghojavand and Milorad V. Milošević and Mojtaba Alaei},
url = {https://arxiv.org/abs/2512.08471},
year = {2025},
date = {2025-12-09},
urldate = {2025-01-01},
abstract = {Magnetic exchange interactions govern the macroscopic magnetic behavior of solids and underpin both fundamental spin phenomena and emerging technologies. The accurate and efficient determination of these interactions is therefore critical for predictive modeling of magnetic materials. Here we present a systematic first-principles comparison of three widely used approaches-the Least-Squares Total Energy (LSTE), the Four-State Total Energy (FSTE), and the Green's function-based Liechtenstein textitet al. (LKAG) methods-applied to thirteen antiferromagnetic compounds. We introduce an framework for identifying the minimal supercells required for an accurate exchange parameter extraction in the FSTE method, significantly reducing computational cost while preserving precision. Our results show that LSTE and FSTE yield nearly identical exchange parameters, whereas the LKAG method reproduces the dominant exchange interactions but exhibits quantitative deviations. A detailed analysis of computational efficiency versus accuracy reveals that the LSTE scheme offers the most favorable balance, establishing a general, reproducible, and scalable workflow for Heisenberg mapping, while the FSTE approach remains the most straightforward for extracting specific exchange interactions.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
Magnetic exchange interactions govern the macroscopic magnetic behavior of solids and underpin both fundamental spin phenomena and emerging technologies. The accurate and efficient determination of these interactions is therefore critical for predictive modeling of magnetic materials. Here we present a systematic first-principles comparison of three widely used approaches-the Least-Squares Total Energy (LSTE), the Four-State Total Energy (FSTE), and the Green's function-based Liechtenstein textitet al. (LKAG) methods-applied to thirteen antiferromagnetic compounds. We introduce an framework for identifying the minimal supercells required for an accurate exchange parameter extraction in the FSTE method, significantly reducing computational cost while preserving precision. Our results show that LSTE and FSTE yield nearly identical exchange parameters, whereas the LKAG method reproduces the dominant exchange interactions but exhibits quantitative deviations. A detailed analysis of computational efficiency versus accuracy reveals that the LSTE scheme offers the most favorable balance, establishing a general, reproducible, and scalable workflow for Heisenberg mapping, while the FSTE approach remains the most straightforward for extracting specific exchange interactions.
Blagojević, Jovan; Milosavljević, Ana; Belojica, Tea; Višić, Bojana; Mijin, Sanja Đurđić; Opačić, Marko; Šolajić, Andrijana; Pešić, Jelena; Paunović, Novica; Milošević, Milorad V.; Božin, Emil; Wang, Aifeng; Petrović, Čedomir; Hackl, Rudi; Lazarević, Nenad
Strain-tuned electron–phonon coupling in FeSe Conferência
Belgrade : Institute of Technical Sciences of SASA, 2025.
@conference{nokeyf,
title = {Strain-tuned electron–phonon coupling in FeSe},
author = {Jovan Blagojević and Ana Milosavljević and Tea Belojica and Bojana Višić and Sanja Đurđić Mijin and Marko Opačić and Andrijana Šolajić and Jelena Pešić and Novica Paunović and Milorad V. Milošević and Emil Božin and Aifeng Wang and Čedomir Petrović and Rudi Hackl and Nenad Lazarević},
url = {https://hdl.handle.net/21.15107/rcub_vinar_15918},
year = {2025},
date = {2025-12-05},
urldate = {2025-01-01},
journal = {Twenty-Third Young Researchers' Conference Materials Science and Engineering : Program and the Book of Abstracts},
pages = {42-42},
publisher = {Belgrade : Institute of Technical Sciences of SASA},
abstract = {Iron-based superconductors provide a key platform for studying the interplay between lattice, electronic, and spin degrees of freedom that underlies nematicity and unconventional superconductivity. FeSe, in particular, represents a paradigmatic but highly complex case where nematic, orbital, and spin correlations are strongly coupled, and magnetism remains frustrated. To elucidate how external symmetry-breaking fields influence these coupled degrees of freedom, we examined the effect of uniaxial strain on the lattice dynamics of FeSe using high-resolution Raman scattering. In twinned sample, an additional Ag mode appears very close in energy to the symmetry-allowed A1g phonon in the vicinity of nemato-structural transition, giving rise to an asymmetric line shape. In detwinned sample, this feature becomes more pronounced and its evolution is strongly strain direction-dependent: nematic distortion along ⟨110⟩ slightly narrows, whereas strain along ⟨100⟩ broadens the temperature range of the anomaly. The additional Ag mode most likely arises from enhanced scattering with acoustic phonons along the M–A direction of the Brillouin zone, consistent with strain-induced modifications of the electron–phonon interaction. Although similar feature has been detected in isostructural and isoelectronic compound FeS, the present results reveal that the microscopic origin of electron–phonon interactions in these materials differs substantially.},
keywords = {},
pubstate = {published},
tppubtype = {conference}
}
Iron-based superconductors provide a key platform for studying the interplay between lattice, electronic, and spin degrees of freedom that underlies nematicity and unconventional superconductivity. FeSe, in particular, represents a paradigmatic but highly complex case where nematic, orbital, and spin correlations are strongly coupled, and magnetism remains frustrated. To elucidate how external symmetry-breaking fields influence these coupled degrees of freedom, we examined the effect of uniaxial strain on the lattice dynamics of FeSe using high-resolution Raman scattering. In twinned sample, an additional Ag mode appears very close in energy to the symmetry-allowed A1g phonon in the vicinity of nemato-structural transition, giving rise to an asymmetric line shape. In detwinned sample, this feature becomes more pronounced and its evolution is strongly strain direction-dependent: nematic distortion along ⟨110⟩ slightly narrows, whereas strain along ⟨100⟩ broadens the temperature range of the anomaly. The additional Ag mode most likely arises from enhanced scattering with acoustic phonons along the M–A direction of the Brillouin zone, consistent with strain-induced modifications of the electron–phonon interaction. Although similar feature has been detected in isostructural and isoelectronic compound FeS, the present results reveal that the microscopic origin of electron–phonon interactions in these materials differs substantially.
Paramasivam, Sathish Kumar; Perali, Andrea; Milošević, Milorad V.
2025.
@misc{paramasivam2025berezinskiikosterlitzthoulesstransitionenhancedphase,
title = {Berezinskii-Kosterlitz-Thouless transition with enhanced phase stiffness in $d$-wave strongly coupled two-dimensional superconductors},
author = {Sathish Kumar Paramasivam and Andrea Perali and Milorad V. Milošević},
url = {https://arxiv.org/abs/2511.16385},
year = {2025},
date = {2025-11-20},
urldate = {2025-01-01},
abstract = {We reveal the key role of the d-wave symmetry of the superconducting gap in strongly coupled two-dimensional (2D) superconductors in determining the properties of the Berezinskii-KosterlitzThouless (BKT) transition, associated with a sizable amplification of the phase stiffness with respect to nodeless-gap superconductors. The enhanced stiffness originates from extended regions of vanishing gap around the nodal lines of the Brillouin zone (BZ). Our study, based on mean-field and BKT theory, presents a comparative analysis of s-wave and d-wave scenarios, highlighting the features of the latter that boost the stiffness and the BKT transition temperature (TBKT). The comparison centers on two quantities: the mean-field critical temperature and the maximum superconducting gap related to the pairing strengths. We present a phase diagram that captures the scaling of TBKT with respect to the mean-field critical temperature across the BCS–BE crossover and the evolution
of the pseudogap. The zero-temperature phase stiffness intensity map over the BZ is also presented, with a distinctly two-component structure consisting of low- and high-stiffness regions, whose extent depends on microscopic system parameters. These results identify the nodal gap structure of strongly coupled 2D superconductors as a likely enabler for enhanced stiffness and TBKT compared
to their s-wave counterparts.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
We reveal the key role of the d-wave symmetry of the superconducting gap in strongly coupled two-dimensional (2D) superconductors in determining the properties of the Berezinskii-KosterlitzThouless (BKT) transition, associated with a sizable amplification of the phase stiffness with respect to nodeless-gap superconductors. The enhanced stiffness originates from extended regions of vanishing gap around the nodal lines of the Brillouin zone (BZ). Our study, based on mean-field and BKT theory, presents a comparative analysis of s-wave and d-wave scenarios, highlighting the features of the latter that boost the stiffness and the BKT transition temperature (TBKT). The comparison centers on two quantities: the mean-field critical temperature and the maximum superconducting gap related to the pairing strengths. We present a phase diagram that captures the scaling of TBKT with respect to the mean-field critical temperature across the BCS–BE crossover and the evolution
of the pseudogap. The zero-temperature phase stiffness intensity map over the BZ is also presented, with a distinctly two-component structure consisting of low- and high-stiffness regions, whose extent depends on microscopic system parameters. These results identify the nodal gap structure of strongly coupled 2D superconductors as a likely enabler for enhanced stiffness and TBKT compared
to their s-wave counterparts.
of the pseudogap. The zero-temperature phase stiffness intensity map over the BZ is also presented, with a distinctly two-component structure consisting of low- and high-stiffness regions, whose extent depends on microscopic system parameters. These results identify the nodal gap structure of strongly coupled 2D superconductors as a likely enabler for enhanced stiffness and TBKT compared
to their s-wave counterparts.
Kocabaş, Tuğbey; Keçeli, Murat; Gürel, Tanju; Milošević, Milorad V.; Sevik, Cem
Thermal conductivity limits of MoS2 and MoSe2: Revisiting high-order anharmonic lattice dynamics with machine learning potentials Journal Article
Em: vol. 12, não 4, 2025, ISSN: 1931-9401.
@article{Kocabaş2025,
title = {Thermal conductivity limits of MoS2 and MoSe2: Revisiting high-order anharmonic lattice dynamics with machine learning potentials},
author = {Tuğbey Kocabaş and Murat Keçeli and Tanju Gürel and Milorad V. Milošević and Cem Sevik},
doi = {10.1063/5.0300627},
issn = {1931-9401},
year = {2025},
date = {2025-11-13},
urldate = {2025-12-01},
volume = {12},
number = {4},
publisher = {AIP Publishing},
abstract = {<jats:p>Group-VI transition metal dichalcogenides (TMDs), MoS2 and MoSe2, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, making them attractive for applications in nanoelectronics, optoelectronics, and thermoelectrics. However, their reported lattice thermal conductivities (κ) remain highly inconsistent, with experimental values and theoretical predictions differing by more than an order of magnitude. These discrepancies stem from uncertainties in measurement techniques, variations in computational protocols, and ambiguities in the treatment of higher-order anharmonic processes. In this study, we critically review these inconsistencies, first by mapping the spread of experimental and modeling results, and then by identifying the methodological origins of divergence. To this end, we bridge first-principles calculations, molecular dynamics simulations, and state-of-the-art machine learning force fields (MLFFs), including recently developed foundation models. We train and benchmark GAP, MACE, NEP, and HIPHIVE against density functional theory and rigorously evaluate the impact of third- and fourth-order phonon scattering processes on κ. The computational efficiency of MLFFs enables us to extend convergence tests beyond conventional limits and to validate predictions through homogeneous nonequilibrium molecular dynamics as well. Our analysis demonstrates that, contrary to some recent claims, fully converged four-phonon processes contribute negligibly to the intrinsic thermal conductivity of both MoS2 and MoSe2. These findings not only refine the intrinsic transport limits of 2D TMDs but also establish MLFF-based approaches as a robust and scalable framework for predictive modeling of phonon-mediated thermal transport in low-dimensional materials.</jats:p>},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
<jats:p>Group-VI transition metal dichalcogenides (TMDs), MoS2 and MoSe2, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, making them attractive for applications in nanoelectronics, optoelectronics, and thermoelectrics. However, their reported lattice thermal conductivities (κ) remain highly inconsistent, with experimental values and theoretical predictions differing by more than an order of magnitude. These discrepancies stem from uncertainties in measurement techniques, variations in computational protocols, and ambiguities in the treatment of higher-order anharmonic processes. In this study, we critically review these inconsistencies, first by mapping the spread of experimental and modeling results, and then by identifying the methodological origins of divergence. To this end, we bridge first-principles calculations, molecular dynamics simulations, and state-of-the-art machine learning force fields (MLFFs), including recently developed foundation models. We train and benchmark GAP, MACE, NEP, and HIPHIVE against density functional theory and rigorously evaluate the impact of third- and fourth-order phonon scattering processes on κ. The computational efficiency of MLFFs enables us to extend convergence tests beyond conventional limits and to validate predictions through homogeneous nonequilibrium molecular dynamics as well. Our analysis demonstrates that, contrary to some recent claims, fully converged four-phonon processes contribute negligibly to the intrinsic thermal conductivity of both MoS2 and MoSe2. These findings not only refine the intrinsic transport limits of 2D TMDs but also establish MLFF-based approaches as a robust and scalable framework for predictive modeling of phonon-mediated thermal transport in low-dimensional materials.</jats:p>
Nambisan, Ameya; Günzler, Simon; Rieger, Dennis; Gosling, Nicolas; Geisert, Simon; Carpentier, Victor; Zapata, Nicolas; Field, Mitchell; Milošević, Milorad V.; Lopez, Carlos A. Diaz; Padurariu, Ciprian; Kubala, Björn; Ankerhold, Joachim; Wernsdorfer, Wolfgang; Spiecker, Martin; Pop, Ioan M.
Quantum Coherence in Superconducting Vortex States Miscellaneous
2025.
@misc{nambisan2025quantumcoherencesuperconductingvortex,
title = {Quantum Coherence in Superconducting Vortex States},
author = {Ameya Nambisan and Simon Günzler and Dennis Rieger and Nicolas Gosling and Simon Geisert and Victor Carpentier and Nicolas Zapata and Mitchell Field and Milorad V. Milošević and Carlos A. Diaz Lopez and Ciprian Padurariu and Björn Kubala and Joachim Ankerhold and Wolfgang Wernsdorfer and Martin Spiecker and Ioan M. Pop},
url = {https://arxiv.org/abs/2510.19769},
year = {2025},
date = {2025-10-22},
urldate = {2025-01-01},
abstract = {Abrikosov vortices, where the superconducting gap is completely suppressed in the core, are dissipative, semi-classical entities that impact applications from high-current-density wires to superconducting quantum devices. In contrast, we present evidence that vortices trapped in granular superconducting films can behave as two-level systems, exhibiting microsecond-range quantum coherence and energy relaxation times that reach fractions of a millisecond. These findings support recent theoretical modeling of superconductors with granularity on the scale of the coherence length as tunnel junction networks, resulting in gapped vortices. Using the tools of circuit quantum electrodynamics, we perform coherent manipulation and quantum non-demolition readout of vortex states in granular aluminum microwave resonators, heralding new directions for quantum information processing, materials characterization, and sensing.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
Abrikosov vortices, where the superconducting gap is completely suppressed in the core, are dissipative, semi-classical entities that impact applications from high-current-density wires to superconducting quantum devices. In contrast, we present evidence that vortices trapped in granular superconducting films can behave as two-level systems, exhibiting microsecond-range quantum coherence and energy relaxation times that reach fractions of a millisecond. These findings support recent theoretical modeling of superconductors with granularity on the scale of the coherence length as tunnel junction networks, resulting in gapped vortices. Using the tools of circuit quantum electrodynamics, we perform coherent manipulation and quantum non-demolition readout of vortex states in granular aluminum microwave resonators, heralding new directions for quantum information processing, materials characterization, and sensing.
Shafiei, Mohammad; Fazileh, Farhad; Milošević, Milorad V.
Linearly polarized light enables chiral edge transport in quasi-2D Dirac materials Miscellaneous
2025.
@misc{shafiei2025linearlypolarizedlightenables,
title = {Linearly polarized light enables chiral edge transport in quasi-2D Dirac materials},
author = {Mohammad Shafiei and Farhad Fazileh and Milorad V. Milošević},
url = {https://arxiv.org/abs/2510.14447},
year = {2025},
date = {2025-10-16},
urldate = {2025-01-01},
abstract = {Floquet engineering with high-frequency light offers dynamic control over topological phases in quantum materials. While in 3D Dirac systems circularly polarized light is known to induce topological phase transitions via gap opening, linearly polarized light (LPL) has generally been considered ineffective. Here we show that in quasi-2D Dirac materials the second-order momentum term arising from the intersurface coupling can induce a topological phase transition under LPL, leading to chiral edge channels. Considering an ultrathin BiSe film as a representative system, we show that this transition occurs at experimentally accessible light intensities. Our results thus promote quasi-2D materials as viable platforms for light-controlled topological phases, expanding the potential of Floquet topological engineering.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
Floquet engineering with high-frequency light offers dynamic control over topological phases in quantum materials. While in 3D Dirac systems circularly polarized light is known to induce topological phase transitions via gap opening, linearly polarized light (LPL) has generally been considered ineffective. Here we show that in quasi-2D Dirac materials the second-order momentum term arising from the intersurface coupling can induce a topological phase transition under LPL, leading to chiral edge channels. Considering an ultrathin BiSe film as a representative system, we show that this transition occurs at experimentally accessible light intensities. Our results thus promote quasi-2D materials as viable platforms for light-controlled topological phases, expanding the potential of Floquet topological engineering.
Sabzalipour, Amir; Shafiei, Mohammad; Milošević, Milorad V.
Dissipationless transport by design in ultrathin magnetic topological insulator films Miscellaneous
2025.
@misc{sabzalipour2025dissipationlesstransportdesignultrathin,
title = {Dissipationless transport by design in ultrathin magnetic topological insulator films},
author = {Amir Sabzalipour and Mohammad Shafiei and Milorad V. Milošević},
url = {https://arxiv.org/abs/2510.12610},
year = {2025},
date = {2025-10-14},
urldate = {2025-01-01},
abstract = {Magnetic topological insulators (MTIs) are among the prominent platforms for the next generation of high-speed and low-power spintronic devices. However, unlike their non-magnetic counterparts, where the surface spin-momentum locking prevents electrons from being scattered by non-magnetic impurities and results in a dissipationless electronic flow, magnetic impurities in MTIs cause dissipation by exerting magnetic torque on the electron spin. Decreasing this resistance is desired to reduce energy consumption and optimize performance of MTIs in envisaged applications. Here we reveal how electronic backscattering can be suppressed in a MTI thin film by external magnetic and/or electronic stimuli, to yield an entirely dissipationless spin-polarized charge transport. Our findings thus present an effective route to preserve spin coherence and enhance spin-current functionality in magnetic topological materials, suggesting design strategies for magneto-electronic and spintronic
devices with strongly reduced energy consumption.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
Magnetic topological insulators (MTIs) are among the prominent platforms for the next generation of high-speed and low-power spintronic devices. However, unlike their non-magnetic counterparts, where the surface spin-momentum locking prevents electrons from being scattered by non-magnetic impurities and results in a dissipationless electronic flow, magnetic impurities in MTIs cause dissipation by exerting magnetic torque on the electron spin. Decreasing this resistance is desired to reduce energy consumption and optimize performance of MTIs in envisaged applications. Here we reveal how electronic backscattering can be suppressed in a MTI thin film by external magnetic and/or electronic stimuli, to yield an entirely dissipationless spin-polarized charge transport. Our findings thus present an effective route to preserve spin coherence and enhance spin-current functionality in magnetic topological materials, suggesting design strategies for magneto-electronic and spintronic
devices with strongly reduced energy consumption.
devices with strongly reduced energy consumption.
Ghojavand, Ali; Sevik, Cem; Milošević, Milorad V.
Strain-tuned magnetoelectric properties of monolayer NiX$_2$ (X = I, Br): a first-principles analysis Miscellaneous
2025.
@misc{ghojavand2025straintunedmagnetoelectricpropertiesmonolayer,
title = {Strain-tuned magnetoelectric properties of monolayer NiX$_2$ (X = I, Br): a first-principles analysis},
author = {Ali Ghojavand and Cem Sevik and Milorad V. Milošević},
url = {https://arxiv.org/abs/2509.13182},
year = {2025},
date = {2025-09-16},
urldate = {2025-01-01},
abstract = {Using textitab initio methodology, we reveal a strain-mediated approach to precisely tune the magnetoelectric coupling and spin-driven emergent polarization of NiX (X = I, Br) monolayers. In the absence of strain, these systems spontaneously stabilize non-collinear spin states that break the inversion symmetry, inducing a ferroelectric polarization in the plane of the material. We show that biaxial and uniaxial strains broadly modulate the magnetoelectric response in these materials through two distinct mechanisms: (i) direct modification of the magnetoelectric tensor components, and (ii) tuning of the characteristic propagation vectors of a spin texture. This dual mechanism enables precise control over the magnitude of the spin-induced electric polarization of these materials. With respect to the achievable magnitude of the electric polarization, we demonstrate the critical role of third-nearest-neighbor spin-pair contributions, which can increase under strain to levels that compete with or even exceed the polarization driven by first-nearest-neighbor effects. These findings offer important insights into low-dimensional piezo-magnetoelectricity and expand the possibilities for designing multifunctional two-dimensional straintronic devices.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
Using textitab initio methodology, we reveal a strain-mediated approach to precisely tune the magnetoelectric coupling and spin-driven emergent polarization of NiX (X = I, Br) monolayers. In the absence of strain, these systems spontaneously stabilize non-collinear spin states that break the inversion symmetry, inducing a ferroelectric polarization in the plane of the material. We show that biaxial and uniaxial strains broadly modulate the magnetoelectric response in these materials through two distinct mechanisms: (i) direct modification of the magnetoelectric tensor components, and (ii) tuning of the characteristic propagation vectors of a spin texture. This dual mechanism enables precise control over the magnitude of the spin-induced electric polarization of these materials. With respect to the achievable magnitude of the electric polarization, we demonstrate the critical role of third-nearest-neighbor spin-pair contributions, which can increase under strain to levels that compete with or even exceed the polarization driven by first-nearest-neighbor effects. These findings offer important insights into low-dimensional piezo-magnetoelectricity and expand the possibilities for designing multifunctional two-dimensional straintronic devices.
Wei, Zihan; Qiao, Youkai; Lyu, Yang-Yang; Wang, Da; Li, Tianyu; Cadorim, Leonardo Rodrigues; Zhang, Ping; Yue, Wen-Cheng; Li, Dingding; Song, Ziyu; Wang, Zixi; Wang, Yunfan; Milošević, Milorad V.; Wang, Yong-Lei; Wang, Huabing; Wu, Peiheng
Scalable High-Temperature Superconducting Diodes in Intrinsic Josephson Junctions Miscellaneous
2025.
@misc{wei2025scalablehightemperaturesuperconductingdiodesb,
title = {Scalable High-Temperature Superconducting Diodes in Intrinsic Josephson Junctions},
author = {Zihan Wei and Youkai Qiao and Yang-Yang Lyu and Da Wang and Tianyu Li and Leonardo Rodrigues Cadorim and Ping Zhang and Wen-Cheng Yue and Dingding Li and Ziyu Song and Zixi Wang and Yunfan Wang and Milorad V. Milošević and Yong-Lei Wang and Huabing Wang and Peiheng Wu},
url = {https://arxiv.org/abs/2508.06083},
year = {2025},
date = {2025-08-08},
urldate = {2025-01-01},
abstract = {Superconducting diodes, characterized by nonreciprocal supercurrent transport, offer transformative opportunities for ultra-low-power circuits. However, achieving reliable operation at temperatures above liquid nitrogen remains a major challenge, limiting their practical applicability. Here, we present a scalable strategy for high-temperature superconducting diodes based on intrinsic Josephson junctions naturally present in a cuprate superconductor. We demonstrate that strong nonreciprocity arises not only from broken spatial and time-reversal symmetries, but also from enhanced anharmonicity in the current-phase relation, enabled by the atomically thin barrier of the intrinsic junction. The diode efficiency strongly depends on the number of stacked intrinsic junctions, with the highest efficiency occurring in single-junction devices. Notably, these high-temperature superconducting diodes are readily scalable to large arrays, marking a critical step toward practical implementation in energy-efficient computing architectures.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
Superconducting diodes, characterized by nonreciprocal supercurrent transport, offer transformative opportunities for ultra-low-power circuits. However, achieving reliable operation at temperatures above liquid nitrogen remains a major challenge, limiting their practical applicability. Here, we present a scalable strategy for high-temperature superconducting diodes based on intrinsic Josephson junctions naturally present in a cuprate superconductor. We demonstrate that strong nonreciprocity arises not only from broken spatial and time-reversal symmetries, but also from enhanced anharmonicity in the current-phase relation, enabled by the atomically thin barrier of the intrinsic junction. The diode efficiency strongly depends on the number of stacked intrinsic junctions, with the highest efficiency occurring in single-junction devices. Notably, these high-temperature superconducting diodes are readily scalable to large arrays, marking a critical step toward practical implementation in energy-efficient computing architectures.
Wei, Zihan; Qiao, Youkai; Lyu, Yang-Yang; Wang, Da; Li, Tianyu; Cadorim, Leonardo Rodrigues; Zhang, Ping; Yue, Wen-Cheng; Li, Dingding; Song, Ziyu; Wang, Zixi; Wang, Yunfan; Milošević, Milorad V.; Wang, Yong-Lei; Wang, Huabing; Wu, Peiheng
Scalable High-Temperature Superconducting Diodes in Intrinsic Josephson Junctions Miscellaneous
2025.
@misc{wei2025scalablehightemperaturesuperconductingdiodes,
title = {Scalable High-Temperature Superconducting Diodes in Intrinsic Josephson Junctions},
author = {Zihan Wei and Youkai Qiao and Yang-Yang Lyu and Da Wang and Tianyu Li and Leonardo Rodrigues Cadorim and Ping Zhang and Wen-Cheng Yue and Dingding Li and Ziyu Song and Zixi Wang and Yunfan Wang and Milorad V. Milošević and Yong-Lei Wang and Huabing Wang and Peiheng Wu},
url = {https://arxiv.org/abs/2508.06083},
year = {2025},
date = {2025-08-08},
urldate = {2025-01-01},
abstract = {Superconducting diodes, characterized by nonreciprocal supercurrent transport, offer transformative opportunities for ultra-low-power circuits. However, achieving reliable operation at temperatures above liquid nitrogen remains a major challenge, limiting their practical applicability. Here, we present a scalable strategy for high-temperature superconducting diodes based on intrinsic Josephson junctions naturally present in a cuprate superconductor. We demonstrate that strong nonreciprocity arises not only from broken spatial and time-reversal symmetries, but also from enhanced anharmonicity in the current-phase relation, enabled by the atomically thin barrier of the intrinsic junction. The diode efficiency strongly depends on the number of stacked intrinsic junctions, with the highest efficiency occurring in single-junction devices. Notably, these high-temperature superconducting diodes are readily scalable to large arrays, marking a critical step toward practical implementation in energy-efficient computing architectures.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
Superconducting diodes, characterized by nonreciprocal supercurrent transport, offer transformative opportunities for ultra-low-power circuits. However, achieving reliable operation at temperatures above liquid nitrogen remains a major challenge, limiting their practical applicability. Here, we present a scalable strategy for high-temperature superconducting diodes based on intrinsic Josephson junctions naturally present in a cuprate superconductor. We demonstrate that strong nonreciprocity arises not only from broken spatial and time-reversal symmetries, but also from enhanced anharmonicity in the current-phase relation, enabled by the atomically thin barrier of the intrinsic junction. The diode efficiency strongly depends on the number of stacked intrinsic junctions, with the highest efficiency occurring in single-junction devices. Notably, these high-temperature superconducting diodes are readily scalable to large arrays, marking a critical step toward practical implementation in energy-efficient computing architectures.
Aktürk, Ilkay Ozdemir; Mahsa Seyedmohammadzadeh; Yusuf Yüksel; Olcay Üzengi Aktürk; Ümit Akıncı; Seth Ariel Tongay; Johannes V. Barth; Milorad V. Milošević; Ethem
Non-collinear spin textures in a lateral heterostructure of nickel-dihalide monolayers Apresentação
25.07.2025.
@misc{nokeyh,
title = {Non-collinear spin textures in a lateral heterostructure of nickel-dihalide monolayers},
author = {Ilkay Ozdemir; Mahsa Seyedmohammadzadeh; Yusuf Yüksel; Olcay Üzengi Aktürk; Ümit Akıncı; Seth Ariel Tongay; Johannes V. Barth; Milorad V. Milošević; Ethem Aktürk},
url = {https://pubs.aip.org/aip/apr/article/12/3/031407/3356096/Non-collinear-spin-textures-in-a-lateral},
doi = {https://doi.org/10.1063/5.0261022},
year = {2025},
date = {2025-07-25},
abstract = {We report structural, electronic, and magnetic properties of a periodic lateral heterostructure of Ni-dihalide monolayers, using ab initio density functional theory (DFT) and Monte Carlo simulations. The heterostructure is constructed by periodically alternating and monolayer ribbons, stitched commensurately along their armchair edges, and exhibiting asymmetric lattice distortions at interfaces due to the differing atomic radii of bromine and chlorine. Electronic band structure calculations reveal an indirect bandgap of 4.15 eV. The magnetic exchange interaction tensor was calculated by DFT-based four-state energy mapping on Heisenberg Hamiltonian, and was subsequently employed in Monte Carlo simulations, revealing distinctly novel spin configurations across the heterostructure, transitioning from spin-spiral and vortex states in the absence of a magnetic field, to skyrmion and anti-skyrmion phases with an external magnetic field applied.},
keywords = {},
pubstate = {published},
tppubtype = {presentation}
}
We report structural, electronic, and magnetic properties of a periodic lateral heterostructure of Ni-dihalide monolayers, using ab initio density functional theory (DFT) and Monte Carlo simulations. The heterostructure is constructed by periodically alternating and monolayer ribbons, stitched commensurately along their armchair edges, and exhibiting asymmetric lattice distortions at interfaces due to the differing atomic radii of bromine and chlorine. Electronic band structure calculations reveal an indirect bandgap of 4.15 eV. The magnetic exchange interaction tensor was calculated by DFT-based four-state energy mapping on Heisenberg Hamiltonian, and was subsequently employed in Monte Carlo simulations, revealing distinctly novel spin configurations across the heterostructure, transitioning from spin-spiral and vortex states in the absence of a magnetic field, to skyrmion and anti-skyrmion phases with an external magnetic field applied.
Han, Shulun; Li, Linyang; Tang, Chi Sin; Wang, Qi; Zhang, Lingfeng; Diao, Caozheng; Zhao, Mingwen; Sun, Shuo; Tian, Lijun; Breese, Mark B. H.; Cai, Chuanbing; Milošević, Milorad V.; Qi, Yanpeng; Wee, Andrew T. S.; Yin, Xinmao
Orbital hybridization and magnetic moment enhancement driven by charge density waves in kagome FeGe Journal Article
Em: vol. 12, não 3, 2025, ISSN: 1931-9401.
@article{Han2025,
title = {Orbital hybridization and magnetic moment enhancement driven by charge density waves in kagome FeGe},
author = {Shulun Han and Linyang Li and Chi Sin Tang and Qi Wang and Lingfeng Zhang and Caozheng Diao and Mingwen Zhao and Shuo Sun and Lijun Tian and Mark B. H. Breese and Chuanbing Cai and Milorad V. Milošević and Yanpeng Qi and Andrew T. S. Wee and Xinmao Yin},
doi = {10.1063/5.0260257},
issn = {1931-9401},
year = {2025},
date = {2025-07-01},
urldate = {2025-09-01},
volume = {12},
number = {3},
publisher = {AIP Publishing},
abstract = {<jats:p>Interactions among various electronic states, such as charge density waves (CDWs), magnetism, and superconductivity, are pivotal in strongly correlated systems. While the relationship between CDWs and superconductivity has been extensively studied, the interplay between CDWs and magnetic order remains largely elusive. Kagome lattices, with their intrinsic nontrivial topology, charge order, and magnetism, provide a compelling framework for investigating these interactions. In this work, we unravel the orbital origins of magnetic moment modulation induced by CDW in the kagome magnet FeGe, a system exhibiting a unique coupling between CDW and magnetism. The combination of x-ray absorption spectroscopic experiments and first-principles calculations shed light on the temperature-dependent behavior of Fe3d–Ge4p orbital hybridization and corroborate its significant impact on the magnetic properties of FeGe. These findings introduce an orbital dimension to the correlation between charge and magnetic degrees of freedom, advancing our understanding of the intriguing quantum phases resulting from this interplay.</jats:p>},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
<jats:p>Interactions among various electronic states, such as charge density waves (CDWs), magnetism, and superconductivity, are pivotal in strongly correlated systems. While the relationship between CDWs and superconductivity has been extensively studied, the interplay between CDWs and magnetic order remains largely elusive. Kagome lattices, with their intrinsic nontrivial topology, charge order, and magnetism, provide a compelling framework for investigating these interactions. In this work, we unravel the orbital origins of magnetic moment modulation induced by CDW in the kagome magnet FeGe, a system exhibiting a unique coupling between CDW and magnetism. The combination of x-ray absorption spectroscopic experiments and first-principles calculations shed light on the temperature-dependent behavior of Fe3d–Ge4p orbital hybridization and corroborate its significant impact on the magnetic properties of FeGe. These findings introduce an orbital dimension to the correlation between charge and magnetic degrees of freedom, advancing our understanding of the intriguing quantum phases resulting from this interplay.</jats:p>
Neto, J. F. Oliveira; Guimarães, F. M. A.; Dantas, Davi S.; Peeters, F. M.; Milošević, M. V.; Chaves, A.
Striped excitonic (super)solid in anisotropic semiconductors with screened exciton interactions Journal Article
Em: Phys. Rev. B, vol. 111, não 18, 2025, ISSN: 2469-9969.
@article{deOliveiraNeto2025,
title = {Striped excitonic (super)solid in anisotropic semiconductors with screened exciton interactions},
author = {J. F. Oliveira Neto and F. M. A. Guimarães and Davi S. Dantas and F. M. Peeters and M. V. Milošević and A. Chaves},
doi = {10.1103/physrevb.111.l180506},
issn = {2469-9969},
year = {2025},
date = {2025-05-15},
journal = {Phys. Rev. B},
volume = {111},
number = {18},
publisher = {American Physical Society (APS)},
abstract = {Within the Gross-Pitaevskii framework, we reveal the emergence of a crystallized phase of an exciton condensate in an atomically thin anisotropic semiconductor, where screening of exciton-exciton interactions is introduced by a proximal doped graphene layer. While such screened interactions are expected to yield a hexagonal crystal lattice in the excitonic condensate in isotropic semiconductor quantum wells [see, e.g., M. Matuszewski et al., Phys. Rev. Lett. 108, 060401 (2012)], here, we show that, for atomically thin semiconductors with strong electronic anisotropy, such as few-layer black phosphorus, the crystallized exciton phase acquires a parallel stripe structure. The optimal conditions for the emergence of this phase as well as its coexistence with excitonic superfluidity in a striped supersolid phase are identified.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Within the Gross-Pitaevskii framework, we reveal the emergence of a crystallized phase of an exciton condensate in an atomically thin anisotropic semiconductor, where screening of exciton-exciton interactions is introduced by a proximal doped graphene layer. While such screened interactions are expected to yield a hexagonal crystal lattice in the excitonic condensate in isotropic semiconductor quantum wells [see, e.g., M. Matuszewski et al., Phys. Rev. Lett. 108, 060401 (2012)], here, we show that, for atomically thin semiconductors with strong electronic anisotropy, such as few-layer black phosphorus, the crystallized exciton phase acquires a parallel stripe structure. The optimal conditions for the emergence of this phase as well as its coexistence with excitonic superfluidity in a striped supersolid phase are identified.
Neto, J. F. Oliveira; Guimarães, F. M. A.; Dantas, Davi S.; Peeters, F. M.; Milošević, M. V.; Chaves, A.
Striped excitonic (super)solid in anisotropic semiconductors with screened exciton interactions Journal Article
Em: Phys. Rev. B, vol. 111, não 18, 2025, ISSN: 2469-9969.
@article{deOliveiraNeto2025b,
title = {Striped excitonic (super)solid in anisotropic semiconductors with screened exciton interactions},
author = {J. F. Oliveira Neto and F. M. A. Guimarães and Davi S. Dantas and F. M. Peeters and M. V. Milošević and A. Chaves},
doi = {10.1103/physrevb.111.l180506},
issn = {2469-9969},
year = {2025},
date = {2025-05-15},
journal = {Phys. Rev. B},
volume = {111},
number = {18},
publisher = {American Physical Society (APS)},
abstract = {Within the Gross-Pitaevskii framework, we reveal the emergence of a crystallized phase of an exciton condensate in an atomically thin anisotropic semiconductor, where screening of exciton-exciton interactions is introduced by a proximal doped graphene layer. While such screened interactions are expected to yield a hexagonal crystal lattice in the excitonic condensate in isotropic semiconductor quantum wells [see, e.g., M. Matuszewski et al., Phys. Rev. Lett. 108, 060401 (2012)], here, we show that, for atomically thin semiconductors with strong electronic anisotropy, such as few-layer black phosphorus, the crystallized exciton phase acquires a parallel stripe structure. The optimal conditions for the emergence of this phase as well as its coexistence with excitonic superfluidity in a striped supersolid phase are identified.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Within the Gross-Pitaevskii framework, we reveal the emergence of a crystallized phase of an exciton condensate in an atomically thin anisotropic semiconductor, where screening of exciton-exciton interactions is introduced by a proximal doped graphene layer. While such screened interactions are expected to yield a hexagonal crystal lattice in the excitonic condensate in isotropic semiconductor quantum wells [see, e.g., M. Matuszewski et al., Phys. Rev. Lett. 108, 060401 (2012)], here, we show that, for atomically thin semiconductors with strong electronic anisotropy, such as few-layer black phosphorus, the crystallized exciton phase acquires a parallel stripe structure. The optimal conditions for the emergence of this phase as well as its coexistence with excitonic superfluidity in a striped supersolid phase are identified.
Jovana, Vlahovic; Sevik, Cem; Milosevic, Milorad
Dataset of Au atomic structures for training Machine Learning Interatomic Potentials Online
2025, visited: 01.05.2025.
@online{jovana_2025_15366677,
title = {Dataset of Au atomic structures for training Machine Learning Interatomic Potentials},
author = {Vlahovic Jovana and Cem Sevik and Milorad Milosevic},
url = {https://doi.org/10.5281/zenodo.15366677},
doi = {10.5281/zenodo.15366677},
year = {2025},
date = {2025-05-01},
urldate = {2025-05-01},
publisher = {Zenodo},
abstract = {This dataset contains atomic structures of gold (Au) generated using density functional theory (DFT) calculations performed with the VASP package [1, 2]. The calculations were carried out using the projector-augmented wave (PAW) [3, 4] method and Perdew–Burke–Ernzerhof (PBE) pseudopotentials for gold, within the generalised gradient approximation (GGA) [5] for the exchange-correlation functional.
Molecular dynamics simulations were performed for at least 500 steps per structure. For bulk systems, the temperature range spans from 100 K to 1500 K, while for nanoparticles and slab structures, it extends from 100 K to 1000 K. For training our machine learning model (GAP [6]), the first 200 steps of each molecular dynamics trajectory were discarded to allow the thermostat to equilibrate the system to the target temperature. Using this dataset, we trained a GAP model for Au nanoparticles, whose applicability extends beyond the nanoparticle sizes included in the training set.
The dataset includes these starting configurations:
Small, low-energy Au nanoparticles (3 to 55 atoms)
Bulk Au in fcc, bcc, hcp, and simple cubic (sc) crystal structures
Slab models of fcc surfaces
The initial low-energy nanoparticle structures were adopted from a dataset reported in the literature [7].
For each structure, we provide atomic coordinates along with corresponding total energies and per-atom forces. This dataset is suitable for training and validating machine learning interatomic potentials for gold.},
keywords = {},
pubstate = {published},
tppubtype = {online}
}
This dataset contains atomic structures of gold (Au) generated using density functional theory (DFT) calculations performed with the VASP package [1, 2]. The calculations were carried out using the projector-augmented wave (PAW) [3, 4] method and Perdew–Burke–Ernzerhof (PBE) pseudopotentials for gold, within the generalised gradient approximation (GGA) [5] for the exchange-correlation functional.
Molecular dynamics simulations were performed for at least 500 steps per structure. For bulk systems, the temperature range spans from 100 K to 1500 K, while for nanoparticles and slab structures, it extends from 100 K to 1000 K. For training our machine learning model (GAP [6]), the first 200 steps of each molecular dynamics trajectory were discarded to allow the thermostat to equilibrate the system to the target temperature. Using this dataset, we trained a GAP model for Au nanoparticles, whose applicability extends beyond the nanoparticle sizes included in the training set.
The dataset includes these starting configurations:
Small, low-energy Au nanoparticles (3 to 55 atoms)
Bulk Au in fcc, bcc, hcp, and simple cubic (sc) crystal structures
Slab models of fcc surfaces
The initial low-energy nanoparticle structures were adopted from a dataset reported in the literature [7].
For each structure, we provide atomic coordinates along with corresponding total energies and per-atom forces. This dataset is suitable for training and validating machine learning interatomic potentials for gold.
Molecular dynamics simulations were performed for at least 500 steps per structure. For bulk systems, the temperature range spans from 100 K to 1500 K, while for nanoparticles and slab structures, it extends from 100 K to 1000 K. For training our machine learning model (GAP [6]), the first 200 steps of each molecular dynamics trajectory were discarded to allow the thermostat to equilibrate the system to the target temperature. Using this dataset, we trained a GAP model for Au nanoparticles, whose applicability extends beyond the nanoparticle sizes included in the training set.
The dataset includes these starting configurations:
Small, low-energy Au nanoparticles (3 to 55 atoms)
Bulk Au in fcc, bcc, hcp, and simple cubic (sc) crystal structures
Slab models of fcc surfaces
The initial low-energy nanoparticle structures were adopted from a dataset reported in the literature [7].
For each structure, we provide atomic coordinates along with corresponding total energies and per-atom forces. This dataset is suitable for training and validating machine learning interatomic potentials for gold.
Bekaert, Jonas; Petrov, Mikhail; Milošević, Milorad V.
2025.
@misc{bekaert2025realspacesuperconductingpropertiesatomicallythin,
title = {Real-space superconducting properties in the atomically-thin limit: Ab initio approach and its application to Josephson junctions},
author = {Jonas Bekaert and Mikhail Petrov and Milorad V. Milošević},
url = {https://arxiv.org/abs/2504.17702},
year = {2025},
date = {2025-04-24},
urldate = {2025-01-01},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
Bekaert, Jonas; Petrov, Mikhail; Milošević, Milorad V.
2025.
@misc{bekaert2025realspacesuperconductingpropertiesatomicallythinb,
title = {Real-space superconducting properties in the atomically-thin limit: Ab initio approach and its application to Josephson junctions},
author = {Jonas Bekaert and Mikhail Petrov and Milorad V. Milošević},
url = {https://arxiv.org/abs/2504.17702},
year = {2025},
date = {2025-04-24},
urldate = {2025-01-01},
abstract = {Real-space superconducting properties are increasingly important to characterize low-dimensional, layered, and nanostructured materials. Here, we present a method to extract the real-space superconducting order parameter from the superconducting gap spectrum obtained via anisotropic Migdal-Eliashberg calculations, using the Bloch wave functions of the Fermi states. We apply this approach to a selection of atomically thin material systems. Our analysis of gallenene, a monolayer of gallium atoms, shows that its planar and buckled phases exhibit distinct superconducting order parameter behaviors, shaped by their structural and electronic properties. Furthermore, we demonstrate that our real-space approach is exceptionally suited to identify and characterize Josephson junctions made from van der Waals materials. Our examination of a bilayer of NbSe reveals that the van der Waals gap acts as an intrinsic weak link between the superconducting NbSe layers. Therefore, a bilayer of NbSe represents one of the thinnest and most tunable Josephson junction architectures, with potential applications in quantum devices. Our findings underscore the utility of transformation into real-space in understanding superconducting properties through ab initio calculations.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
Real-space superconducting properties are increasingly important to characterize low-dimensional, layered, and nanostructured materials. Here, we present a method to extract the real-space superconducting order parameter from the superconducting gap spectrum obtained via anisotropic Migdal-Eliashberg calculations, using the Bloch wave functions of the Fermi states. We apply this approach to a selection of atomically thin material systems. Our analysis of gallenene, a monolayer of gallium atoms, shows that its planar and buckled phases exhibit distinct superconducting order parameter behaviors, shaped by their structural and electronic properties. Furthermore, we demonstrate that our real-space approach is exceptionally suited to identify and characterize Josephson junctions made from van der Waals materials. Our examination of a bilayer of NbSe reveals that the van der Waals gap acts as an intrinsic weak link between the superconducting NbSe layers. Therefore, a bilayer of NbSe represents one of the thinnest and most tunable Josephson junction architectures, with potential applications in quantum devices. Our findings underscore the utility of transformation into real-space in understanding superconducting properties through ab initio calculations.
Shafiei, Mohammad; Milošević, Milorad V.
Planar Hall effect in ultrathin topological insulator films Miscellaneous
2025.
@misc{shafiei2025planarhalleffectultrathin,
title = {Planar Hall effect in ultrathin topological insulator films},
author = {Mohammad Shafiei and Milorad V. Milošević},
url = {https://arxiv.org/abs/2504.10980},
year = {2025},
date = {2025-04-15},
urldate = {2025-04-15},
abstract = {The planar Hall effect (PHE), previously observed in Weyl and Dirac semimetals due to the chiral anomaly, emerges with a different origin in topological insulators (TIs), where in-plane magnetic fields induce resistivity anisotropy. In strictly two-dimensional TIs, PHE is generally suppressed due to the inability of the out-of-plane Berry curvature to couple to the in-plane band velocity of the charge carriers. Here, we demonstrate that in ultrathin TI films, a quasi-two-dimensional system, intersurface tunneling coupling with in-plane magnetization induces electronic anisotropy, enabling a finite PHE. In addition, we reveal that strong in-plane magnetization can stabilize the thicknessdependent quantum anomalous Hall effect, typically associated with out-of-plane magnetization. These insights advance the understanding of magnetic topological phases, paving the way for nextgeneration spintronic devices and magnetic sensing technologies.},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
The planar Hall effect (PHE), previously observed in Weyl and Dirac semimetals due to the chiral anomaly, emerges with a different origin in topological insulators (TIs), where in-plane magnetic fields induce resistivity anisotropy. In strictly two-dimensional TIs, PHE is generally suppressed due to the inability of the out-of-plane Berry curvature to couple to the in-plane band velocity of the charge carriers. Here, we demonstrate that in ultrathin TI films, a quasi-two-dimensional system, intersurface tunneling coupling with in-plane magnetization induces electronic anisotropy, enabling a finite PHE. In addition, we reveal that strong in-plane magnetization can stabilize the thicknessdependent quantum anomalous Hall effect, typically associated with out-of-plane magnetization. These insights advance the understanding of magnetic topological phases, paving the way for nextgeneration spintronic devices and magnetic sensing technologies.
Luna, Wilson Nieto; Smeyers, Robin; Sevik, Cem; Covaci, Lucian; Milošević, Milorad V.
2025.
@workingpaper{luna2025machinelearninginteratomicpotentialtwisted,
title = {Machine-Learning Interatomic Potential for Twisted Hexagonal Boron Nitride: Accurate Structural Relaxation and Emergent Polarization},
author = {Wilson Nieto Luna and Robin Smeyers and Cem Sevik and Lucian Covaci and Milorad V. Milošević},
url = {https://arxiv.org/abs/2503.11797},
year = {2025},
date = {2025-03-14},
urldate = {2025-01-01},
abstract = {The emerging ferroelectric properties of two-dimensional (2D) heterostructures are at the forefront of science and prospective technology. In moiré bilayers, twisting or heterostructuring causes local atomic reconstruction, which even at picometer scale, can lead to pronounced ferroelectric polarization. Accurately determining this reconstruction utilizing ab initio methods is unfeasible for the relevant system sizes, but modern machine-learning interatomic potentials offer a viable solution. Here, we present the Gaussian Approximation Potential for twisted hexagonal boron nitride (hBN) layers validated against ab initio datasets. This approach enables the precise analysis of their structural properties, which is particularly relevant at small twist angles. We couple the structural information to a tight-binding model based on accurate interatomic positioning, and determine the twist-dependent polarization, yielding results that closely align with previous experimental findings - even at room temperature. This methodology enables further studies that are unattainable otherwise and is transferable to other 2D materials of interest.},
keywords = {},
pubstate = {published},
tppubtype = {workingpaper}
}
The emerging ferroelectric properties of two-dimensional (2D) heterostructures are at the forefront of science and prospective technology. In moiré bilayers, twisting or heterostructuring causes local atomic reconstruction, which even at picometer scale, can lead to pronounced ferroelectric polarization. Accurately determining this reconstruction utilizing ab initio methods is unfeasible for the relevant system sizes, but modern machine-learning interatomic potentials offer a viable solution. Here, we present the Gaussian Approximation Potential for twisted hexagonal boron nitride (hBN) layers validated against ab initio datasets. This approach enables the precise analysis of their structural properties, which is particularly relevant at small twist angles. We couple the structural information to a tight-binding model based on accurate interatomic positioning, and determine the twist-dependent polarization, yielding results that closely align with previous experimental findings - even at room temperature. This methodology enables further studies that are unattainable otherwise and is transferable to other 2D materials of interest.
Luna, Wilson Nieto; Smeyers, Robin; Sevik, Cem; Covaci, Lucian; Milošević, M. V.
2025.
@misc{luna2025machinelearninginteratomicpotentialtwistedb,
title = {Machine-Learning Interatomic Potential for Twisted Hexagonal Boron Nitride: Accurate Structural Relaxation and Emergent Polarization},
author = {Wilson Nieto Luna and Robin Smeyers and Cem Sevik and Lucian Covaci and M. V. Milošević},
url = {https://arxiv.org/abs/2503.11797},
year = {2025},
date = {2025-03-14},
urldate = {2025-03-14},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
Shafiei, Mohammad; Milošević, Milorad V.
Light-induced dissipationless states in magnetic topological insulators with hexagonal warping Working paper
2025.
@workingpaper{shafiei2025lightinduceddissipationlessstatesmagnetic,
title = {Light-induced dissipationless states in magnetic topological insulators with hexagonal warping},
author = {Mohammad Shafiei and Milorad V. Milošević},
url = {https://arxiv.org/abs/2502.10164},
year = {2025},
date = {2025-02-14},
urldate = {2025-01-01},
abstract = {Magnetic impurities in topological insulators (TIs) induce backscattering via magnetic torque, unlike pristine TIs where spin-orbit locking promotes dissipationless surface states. Here we reveal that one can suppress that unwanted backscattering and dissipation in magnetic TIs using high-frequency linearly polarized light (LPL). By carefully considering the hexagonal warping of the Fermi surface of the TI, we demonstrate how the coupling between Dirac surface states and LPL can effectively reduce backscattering on magnetic dopants, enhance carrier mobility and suppress resistance, even entirely. These findings open up avenues for designing ultra low-power sensing and spintronic technology.},
keywords = {},
pubstate = {published},
tppubtype = {workingpaper}
}
Magnetic impurities in topological insulators (TIs) induce backscattering via magnetic torque, unlike pristine TIs where spin-orbit locking promotes dissipationless surface states. Here we reveal that one can suppress that unwanted backscattering and dissipation in magnetic TIs using high-frequency linearly polarized light (LPL). By carefully considering the hexagonal warping of the Fermi surface of the TI, we demonstrate how the coupling between Dirac surface states and LPL can effectively reduce backscattering on magnetic dopants, enhance carrier mobility and suppress resistance, even entirely. These findings open up avenues for designing ultra low-power sensing and spintronic technology.
Šabani, Denis; Bacaksız, Cihan; Milošević, Milorad V.
Beyond the orbitally-resolved magnetic exchange in CrI3 and NiI2 Working paper
2025.
@workingpaper{šabani2025orbitallyresolvedmagneticexchangecri3,
title = {Beyond the orbitally-resolved magnetic exchange in CrI3 and NiI2},
author = {Denis Šabani and Cihan Bacaksız and Milorad V. Milošević},
url = {https://arxiv.org/abs/2502.08273},
doi = {https://doi.org/10.48550/arXiv.2502.08273},
year = {2025},
date = {2025-02-12},
urldate = {2025-02-12},
abstract = {The pertinent need for microscopic understanding of magnetic exchange motivated us to go beyond the existing theories and develop a systematic method to quantify all possible mechanisms that contribute to magnetic exchange for an arbitrary pair of atoms in a given material. We apply it to the archetypal 2D magnetic monolayers CrI3 and NiI2, to reveal the previously underrated dx2-y2,dx2-y2 contribution as either the leading or the second largest contribution to the total magnetic exchange. We proceed to explore the microscopic mechanisms behind all the non-zero orbital contributions in both CrI3 and NiI2, and generalize the findings to other magnetic monolayers dominated by d8 and d3 electronic configurations of the magnetic atoms.},
keywords = {},
pubstate = {published},
tppubtype = {workingpaper}
}
The pertinent need for microscopic understanding of magnetic exchange motivated us to go beyond the existing theories and develop a systematic method to quantify all possible mechanisms that contribute to magnetic exchange for an arbitrary pair of atoms in a given material. We apply it to the archetypal 2D magnetic monolayers CrI3 and NiI2, to reveal the previously underrated dx2-y2,dx2-y2 contribution as either the leading or the second largest contribution to the total magnetic exchange. We proceed to explore the microscopic mechanisms behind all the non-zero orbital contributions in both CrI3 and NiI2, and generalize the findings to other magnetic monolayers dominated by d8 and d3 electronic configurations of the magnetic atoms.
Meydando, Taher; Abdolhosseinzadeh, Amir; Goktepe, Emine; Milošević, Milorad V.; Donmezer, Nazli
Laser-induced thermal size effects in micro-Raman thermal conductivity measurements Journal Article
Em: vol. 126, não 5, 2025, ISSN: 1077-3118.
@article{Meydando2025,
title = {Laser-induced thermal size effects in micro-Raman thermal conductivity measurements},
author = {Taher Meydando and Amir Abdolhosseinzadeh and Emine Goktepe and Milorad V. Milošević and Nazli Donmezer},
url = {https://pubs.aip.org/aip/apl/article-abstract/126/5/052203/3333631/Laser-induced-thermal-size-effects-in-micro-Raman?redirectedFrom=fulltext},
doi = {10.1063/5.0250249},
issn = {1077-3118},
year = {2025},
date = {2025-02-04},
urldate = {2025-02-03},
volume = {126},
number = {5},
publisher = {AIP Publishing},
abstract = {Thermal conductivity measurements of submicrometer structures are at the core of the efficient power design of semiconductor devices. Micro-Raman spectroscopy measures thermal conductivity in a fast, nondestructive, and non-contact manner. However, the focused laser heating in micro-Raman experiments may cause drastic thermal size effects. To date, the role of such effects in the accuracy and limitations of the measurement has not been addressed. Here, we present an advanced thermal model to capture the role of material properties, laser power, and film thickness in the thermal size effects, based on the three-dimensional (3D) gray phonon Boltzmann transport equation. Recalling that laser-induced thermal size effects can lead to unexpectedly high local temperatures, even damaging the measured materials, our advanced 3D model gains particular importance for the accurate measurements of directional thermal conductivities in submicrometer structures using future high-resolution optical pump–probe techniques.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Thermal conductivity measurements of submicrometer structures are at the core of the efficient power design of semiconductor devices. Micro-Raman spectroscopy measures thermal conductivity in a fast, nondestructive, and non-contact manner. However, the focused laser heating in micro-Raman experiments may cause drastic thermal size effects. To date, the role of such effects in the accuracy and limitations of the measurement has not been addressed. Here, we present an advanced thermal model to capture the role of material properties, laser power, and film thickness in the thermal size effects, based on the three-dimensional (3D) gray phonon Boltzmann transport equation. Recalling that laser-induced thermal size effects can lead to unexpectedly high local temperatures, even damaging the measured materials, our advanced 3D model gains particular importance for the accurate measurements of directional thermal conductivities in submicrometer structures using future high-resolution optical pump–probe techniques.
2024
Milošević, Milorad V.; Covaci, Lucian
Bright excitons in black phosphorus Journal Article
Em: Science, vol. 386, não 6721, pp. 493–494, 2024, ISSN: 1095-9203.
@article{Milošević2024,
title = {Bright excitons in black phosphorus},
author = {Milorad V. Milošević and Lucian Covaci},
doi = {10.1126/science.adt0451},
issn = {1095-9203},
year = {2024},
date = {2024-11-01},
journal = {Science},
volume = {386},
number = {6721},
pages = {493–494},
publisher = {American Association for the Advancement of Science (AAAS)},
abstract = {Excitons—neutral bound states of electron and hole pairs—are essential to the optoelectronic behavior of semiconductor materials. These “quasiparticles” are generated when incident light is absorbed by a semiconductor, and they can recombine to emit light. Understanding and controlling excitonic behavior is therefore crucial to advancing nanophotonic and quantum optoelectronic technologies. However, presently available materials for such devices often do not exhibit a strong-enough interaction with light and lack tunability. On page 526 of this issue, Huang et al. (1) report the unexpected emergence of strong dipolar excitons in twisted multilayers of black phosphorus. This material exhibits tunable excitonic properties, which could unlock new quantum phenomena and shape future technologies.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Excitons—neutral bound states of electron and hole pairs—are essential to the optoelectronic behavior of semiconductor materials. These “quasiparticles” are generated when incident light is absorbed by a semiconductor, and they can recombine to emit light. Understanding and controlling excitonic behavior is therefore crucial to advancing nanophotonic and quantum optoelectronic technologies. However, presently available materials for such devices often do not exhibit a strong-enough interaction with light and lack tunability. On page 526 of this issue, Huang et al. (1) report the unexpected emergence of strong dipolar excitons in twisted multilayers of black phosphorus. This material exhibits tunable excitonic properties, which could unlock new quantum phenomena and shape future technologies.
Li, Q. N.; Xiao, Y. M.; Xu, W.; Peeters, F. M.; Milošević, Milorad V.
Anisotropic optical conductivity of the 𝑛-doped type-II three-dimensional Dirac semimetal PtTe2 Journal Article
Em: Phys. Rev. B, vol. 110, iss. 16, pp. 165203, 2024.
@article{PhysRevB.110.165203,
title = {Anisotropic optical conductivity of the 𝑛-doped type-II three-dimensional Dirac semimetal PtTe2},
author = {Q. N. Li and Y. M. Xiao and W. Xu and F. M. Peeters and Milorad V. Milošević},
url = {https://link.aps.org/doi/10.1103/PhysRevB.110.165203},
doi = {10.1103/PhysRevB.110.165203},
year = {2024},
date = {2024-10-14},
urldate = {2024-10-01},
journal = {Phys. Rev. B},
volume = {110},
issue = {16},
pages = {165203},
publisher = {American Physical Society},
abstract = {We analyze theoretically the anisotropic optical conductivity of the 𝑛-doped type-II three-dimensional (3D) Dirac semimetal (DSM) PtTe2. With the effective Hamiltonian, which describes the anisotropic and tilted 3D Dirac cone in bulk PtTe2, the optical conductivities induced by the linearly polarized light are evaluated using the energy-balance equation derived from the Boltzmann equation. The in-plane optical conductivity 𝜎𝑥𝑥(𝜔) is similar to that of isotropic and nontilted Dirac systems, whereas a unique out-of-plane optical conductivity 𝜎𝑧𝑧(𝜔) has been found due to the tilt of the Dirac cone of PtTe2 along the 𝑘𝑧 direction. Both 𝜎𝑥𝑥(𝜔) and 𝜎𝑧𝑧(𝜔) are contributed by intraband and interband electronic transitions, where the interband transitions show more distinct anisotropic properties. We show that both 𝜎𝑥𝑥(𝜔) and 𝜎𝑧𝑧(𝜔) depend sensitively on energy relaxation times, temperature, and electron density, which enables their broad tunability in PtTe2, and promotes tailored applications of this and similar type-II 3D DSMs.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We analyze theoretically the anisotropic optical conductivity of the 𝑛-doped type-II three-dimensional (3D) Dirac semimetal (DSM) PtTe2. With the effective Hamiltonian, which describes the anisotropic and tilted 3D Dirac cone in bulk PtTe2, the optical conductivities induced by the linearly polarized light are evaluated using the energy-balance equation derived from the Boltzmann equation. The in-plane optical conductivity 𝜎𝑥𝑥(𝜔) is similar to that of isotropic and nontilted Dirac systems, whereas a unique out-of-plane optical conductivity 𝜎𝑧𝑧(𝜔) has been found due to the tilt of the Dirac cone of PtTe2 along the 𝑘𝑧 direction. Both 𝜎𝑥𝑥(𝜔) and 𝜎𝑧𝑧(𝜔) are contributed by intraband and interband electronic transitions, where the interband transitions show more distinct anisotropic properties. We show that both 𝜎𝑥𝑥(𝜔) and 𝜎𝑧𝑧(𝜔) depend sensitively on energy relaxation times, temperature, and electron density, which enables their broad tunability in PtTe2, and promotes tailored applications of this and similar type-II 3D DSMs.
Zhang, Heng; Xu, Wen; Xiao, Yiming; Peeters, Francois M.; Milošević, Milorad V.
Electronic band structure of high-symmetry homobilayers of transition metal dichalcogenides Journal Article
Em: Phys. Rev. B, vol. 110, iss. 11, pp. 115410, 2024.
@article{PhysRevB.110.115410,
title = {Electronic band structure of high-symmetry homobilayers of transition metal dichalcogenides},
author = {Heng Zhang and Wen Xu and Yiming Xiao and Francois M. Peeters and Milorad V. Milošević},
url = {https://link.aps.org/doi/10.1103/PhysRevB.110.115410},
doi = {10.1103/PhysRevB.110.115410},
year = {2024},
date = {2024-09-01},
urldate = {2024-09-01},
journal = {Phys. Rev. B},
volume = {110},
issue = {11},
pages = {115410},
publisher = {American Physical Society},
abstract = {High-symmetric homobilayer transition metal dichalcogenides (TMDs) are important members of the bilayer (BL) van der Waals material family. Here we present a systematic study of the electronic band structure in low-energy regime in homo-BL TMD structures by using the standard 𝑘·𝑝 method. Six types of BL TMD stacking configurations, which satisfy the 𝐶3 symmetry are considered and they are HM
M, HM
X, HX
X, RM
M, RM
X, and RX
M. The intrinsic spin-orbit coupling (SOC) in the conduction and valence bands and the phase of interlayer hopping matrix elements are included in our investigation. Taking BL MoS2 as an example, we examine the electronic energy spectra, the electron density of states, and the Fermi energies in these BL structures. We find that the electron energy dispersions in high-symmetric BL TMDs are not parabolic-like, where the band parameters (such as the energy gap, the effective electron band mass and the fourth-order correction coefficient in different subbands) depend markedly on the stacking configurations. Interestingly, the spin splitting in H-stacked BL TMDs is suppressed because of center-inversion symmetry and time-reversal symmetry. Importantly, the phase of the interlayer hopping matrix element affects significantly the electronic properties of HX
X and RM
M stacked BL TMDs. The methodology and the results presented in this study can foster further exploration of the basic physical properties of BL TMDs for potential applications in electronics and optoelectronics.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
High-symmetric homobilayer transition metal dichalcogenides (TMDs) are important members of the bilayer (BL) van der Waals material family. Here we present a systematic study of the electronic band structure in low-energy regime in homo-BL TMD structures by using the standard 𝑘·𝑝 method. Six types of BL TMD stacking configurations, which satisfy the 𝐶3 symmetry are considered and they are HM
M, HM
X, HX
X, RM
M, RM
X, and RX
M. The intrinsic spin-orbit coupling (SOC) in the conduction and valence bands and the phase of interlayer hopping matrix elements are included in our investigation. Taking BL MoS2 as an example, we examine the electronic energy spectra, the electron density of states, and the Fermi energies in these BL structures. We find that the electron energy dispersions in high-symmetric BL TMDs are not parabolic-like, where the band parameters (such as the energy gap, the effective electron band mass and the fourth-order correction coefficient in different subbands) depend markedly on the stacking configurations. Interestingly, the spin splitting in H-stacked BL TMDs is suppressed because of center-inversion symmetry and time-reversal symmetry. Importantly, the phase of the interlayer hopping matrix element affects significantly the electronic properties of HX
X and RM
M stacked BL TMDs. The methodology and the results presented in this study can foster further exploration of the basic physical properties of BL TMDs for potential applications in electronics and optoelectronics.
M, HM
X, HX
X, RM
M, RM
X, and RX
M. The intrinsic spin-orbit coupling (SOC) in the conduction and valence bands and the phase of interlayer hopping matrix elements are included in our investigation. Taking BL MoS2 as an example, we examine the electronic energy spectra, the electron density of states, and the Fermi energies in these BL structures. We find that the electron energy dispersions in high-symmetric BL TMDs are not parabolic-like, where the band parameters (such as the energy gap, the effective electron band mass and the fourth-order correction coefficient in different subbands) depend markedly on the stacking configurations. Interestingly, the spin splitting in H-stacked BL TMDs is suppressed because of center-inversion symmetry and time-reversal symmetry. Importantly, the phase of the interlayer hopping matrix element affects significantly the electronic properties of HX
X and RM
M stacked BL TMDs. The methodology and the results presented in this study can foster further exploration of the basic physical properties of BL TMDs for potential applications in electronics and optoelectronics.
Wu, Wenjun; Sun, Shuo; Tang, Chi Sin; Wu, Jing; Ma, Yu; Zhang, Lingfeng; Cai, Chuanbing; Zhong, Jianxin; Milošević, Milorad V.; Wee, Andrew T. S.; Yin, Xinmao
Realization of a 2D Lieb Lattice in a Metal–Inorganic Framework with Partial Flat Bands and Topological Edge States Journal Article
Em: Advanced Materials, 2024, ISSN: 1521-4095.
@article{Wu2024,
title = {Realization of a 2D Lieb Lattice in a Metal–Inorganic Framework with Partial Flat Bands and Topological Edge States},
author = {Wenjun Wu and Shuo Sun and Chi Sin Tang and Jing Wu and Yu Ma and Lingfeng Zhang and Chuanbing Cai and Jianxin Zhong and Milorad V. Milošević and Andrew T. S. Wee and Xinmao Yin},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.202405615},
doi = {10.1002/adma.202405615},
issn = {1521-4095},
year = {2024},
date = {2024-08-23},
urldate = {2024-08-23},
journal = {Advanced Materials},
publisher = {Wiley},
abstract = {Flat bands and Dirac cones in materials are the source of the exotic electronic and topological properties. The Lieb lattice is expected to host these electronic structures, arising from quantum destructive interference. Nevertheless, the experimental realization of a 2D Lieb lattice remained challenging to date due to its intrinsic structural instability. After computationally designing a Platinum-Phosphorus (Pt-P) Lieb lattice, it has successfully overcome its structural instability and synthesized on a gold substrate via molecular beam epitaxy. Low-temperature scanning tunneling microscopy and spectroscopy verify the Lieb lattice's morphology and electronic flat bands. Furthermore, topological Dirac edge states stemming from pronounced spin-orbit coupling induced by heavy Pt atoms are predicted. These findings convincingly open perspectives for creating metal–inorganic framework-based atomic lattices, offering prospects for strongly correlated phases interplayed with topology.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Flat bands and Dirac cones in materials are the source of the exotic electronic and topological properties. The Lieb lattice is expected to host these electronic structures, arising from quantum destructive interference. Nevertheless, the experimental realization of a 2D Lieb lattice remained challenging to date due to its intrinsic structural instability. After computationally designing a Platinum-Phosphorus (Pt-P) Lieb lattice, it has successfully overcome its structural instability and synthesized on a gold substrate via molecular beam epitaxy. Low-temperature scanning tunneling microscopy and spectroscopy verify the Lieb lattice's morphology and electronic flat bands. Furthermore, topological Dirac edge states stemming from pronounced spin-orbit coupling induced by heavy Pt atoms are predicted. These findings convincingly open perspectives for creating metal–inorganic framework-based atomic lattices, offering prospects for strongly correlated phases interplayed with topology.
Šoškić, Božidar N.; Bekaert, Jonas; Sevik, Cem; Milošević, Milorad V.
Enhanced superconductivity of hydrogenated β12 borophene Working paper
2024.
@workingpaper{šoškić2024enhancedsuperconductivityhydrogenatedbeta12,
title = {Enhanced superconductivity of hydrogenated β12 borophene},
author = {Božidar N. Šoškić and Jonas Bekaert and Cem Sevik and Milorad V. Milošević},
url = {https://arxiv.org/abs/2408.04956},
doi = {https://doi.org/10.48550/arXiv.2408.04956},
year = {2024},
date = {2024-08-09},
urldate = {2024-01-01},
abstract = {Borophene stands out among elemental two-dimensional materials due to its extraordinary physical properties, including structural polymorphism, strong anisotropy, metallicity, and the potential for phonon-mediated superconductivity. However, confirming superconductivity in borophene experimentally has been evasive to date, mainly due to the detrimental effects of metallic substrates and its susceptibility to oxidation. In this study, we present an textitab initio analysis of superconductivity in the experimentally synthesized hydrogenated β12 borophene, which has been proven to be less prone to oxidation. Our findings demonstrate that hydrogenation significantly enhances both the stability and superconducting properties of β12 borophene. Furthermore, we reveal that tensile strain and hole doping, achievable through various experimental methods, significantly enhance the critical temperature, reaching up to 29 K. These findings not only promote further fundamental research on superconducting borophene and its heterostructures, but also position hydrogenated borophene as a versatile platform for low-dimensional superconducting electronics.},
keywords = {},
pubstate = {published},
tppubtype = {workingpaper}
}
Borophene stands out among elemental two-dimensional materials due to its extraordinary physical properties, including structural polymorphism, strong anisotropy, metallicity, and the potential for phonon-mediated superconductivity. However, confirming superconductivity in borophene experimentally has been evasive to date, mainly due to the detrimental effects of metallic substrates and its susceptibility to oxidation. In this study, we present an textitab initio analysis of superconductivity in the experimentally synthesized hydrogenated β12 borophene, which has been proven to be less prone to oxidation. Our findings demonstrate that hydrogenation significantly enhances both the stability and superconducting properties of β12 borophene. Furthermore, we reveal that tensile strain and hole doping, achievable through various experimental methods, significantly enhance the critical temperature, reaching up to 29 K. These findings not only promote further fundamental research on superconducting borophene and its heterostructures, but also position hydrogenated borophene as a versatile platform for low-dimensional superconducting electronics.
Ghojavand, Ali; Soenen, Maarten; Rezaei, Nafise; Alaei, Mojtaba; Sevik, Cem; Milošević, Milorad V.
Strain-tunable magnetic and magnonic states in Ni-dihalide monolayers Working paper
2024.
@workingpaper{ghojavand2024straintunablemagneticmagnonicstates,
title = {Strain-tunable magnetic and magnonic states in Ni-dihalide monolayers},
author = {Ali Ghojavand and Maarten Soenen and Nafise Rezaei and Mojtaba Alaei and Cem Sevik and Milorad V. Milošević},
url = {https://arxiv.org/abs/2407.20489},
doi = {https://doi.org/10.48550/arXiv.2407.20489},
year = {2024},
date = {2024-07-30},
urldate = {2024-01-01},
abstract = {Monolayer NiI2 garners large research interest due to its multiferroic behavior stemming from the interplay between its non-collinear magnetic order and the spin-orbit coupling. This prompts an investigation into the stability of the magnetic order in NiI2 and similar materials under external stimuli. In this work, we report the effect of biaxial and uniaxial strain on the magnetic ground state, the critical temperature, and the magnonic properties of the NiX2 (X = I, Br, Cl) monolayers. For all three materials, we reveal intricate strain-dependent phase diagrams, including ferromagnetic, helimagnetic, and skyrmionic phases. Moreover, we discuss the necessity of considering the biquadratic exchange interaction in the latter analysis. We reveal that the biquadratic exchange significantly alters both the magnetic ground state and the critical temperature of the magnetic order, and we demonstrate that its importance becomes even more explicit when monolayer Ni-dihalides are strained. Finally, we calculate the magnonic dispersion for the predicted magnetic states, showing that the skyrmionic phase functions as a magnonic crystal, and demonstrate the presence of strain-tunable soft magnon modes at finite wavevectors in the helimagnetic phase.},
keywords = {},
pubstate = {published},
tppubtype = {workingpaper}
}
Monolayer NiI2 garners large research interest due to its multiferroic behavior stemming from the interplay between its non-collinear magnetic order and the spin-orbit coupling. This prompts an investigation into the stability of the magnetic order in NiI2 and similar materials under external stimuli. In this work, we report the effect of biaxial and uniaxial strain on the magnetic ground state, the critical temperature, and the magnonic properties of the NiX2 (X = I, Br, Cl) monolayers. For all three materials, we reveal intricate strain-dependent phase diagrams, including ferromagnetic, helimagnetic, and skyrmionic phases. Moreover, we discuss the necessity of considering the biquadratic exchange interaction in the latter analysis. We reveal that the biquadratic exchange significantly alters both the magnetic ground state and the critical temperature of the magnetic order, and we demonstrate that its importance becomes even more explicit when monolayer Ni-dihalides are strained. Finally, we calculate the magnonic dispersion for the predicted magnetic states, showing that the skyrmionic phase functions as a magnonic crystal, and demonstrate the presence of strain-tunable soft magnon modes at finite wavevectors in the helimagnetic phase.
Shafiei, Mohammad; Fazileh, Farhad; Peeters, Franıfmmode M.; Milošević, Milorad V.
Tuning the quantum phase transition of an ultrathin magnetic topological insulator Journal Article
Em: Phys. Rev. Mater., vol. 8, iss. 7, pp. 074201, 2024.
@article{PhysRevMaterials.8.074201,
title = {Tuning the quantum phase transition of an ultrathin magnetic topological insulator},
author = {Mohammad Shafiei and Farhad Fazileh and Franıfmmode M. Peeters and Milorad V. Milošević},
url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.8.074201},
doi = {10.1103/PhysRevMaterials.8.074201},
year = {2024},
date = {2024-07-25},
urldate = {2024-07-01},
journal = {Phys. Rev. Mater.},
volume = {8},
issue = {7},
pages = {074201},
publisher = {American Physical Society},
abstract = {We explore the effect of thickness, magnetization direction, strain, and gating on the topological quantum phase transition of a thin-film magnetic topological insulator. Reducing the film thickness to the ultrathin regime couples the edge states on the two surfaces, opening a gap known as the hybridization gap, and causing a phase transition from a topological insulator to a normal insulator (NI). An out-of-plane/in-plane magnetization of size proportional to the hybridization gap triggers a phase transition from a normal insulator state to a quantum anomalous Hall (QAH)/semimetal state. A magnetization tilt by angle 𝜃 from the out-of-plane axis influences the topological phase transition in a way that for sufficiently large 𝜃, no phase transition from NI to QAH can be observed regardless of the sample thickness or magnetization, and for 𝜃 close to 𝜋/2 the system transits to a semimetal phase. Furthermore, we demonstrate that compressive/tensile strain can be used to decrease/increase the magnetization threshold for the topological phase transition. Finally, we reveal the effect of a vertical potential acting on the film, be it due to the substrate or applied gating, which breaks inversion symmetry and raises the magnetization threshold for the transition from NI to QAH state.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We explore the effect of thickness, magnetization direction, strain, and gating on the topological quantum phase transition of a thin-film magnetic topological insulator. Reducing the film thickness to the ultrathin regime couples the edge states on the two surfaces, opening a gap known as the hybridization gap, and causing a phase transition from a topological insulator to a normal insulator (NI). An out-of-plane/in-plane magnetization of size proportional to the hybridization gap triggers a phase transition from a normal insulator state to a quantum anomalous Hall (QAH)/semimetal state. A magnetization tilt by angle 𝜃 from the out-of-plane axis influences the topological phase transition in a way that for sufficiently large 𝜃, no phase transition from NI to QAH can be observed regardless of the sample thickness or magnetization, and for 𝜃 close to 𝜋/2 the system transits to a semimetal phase. Furthermore, we demonstrate that compressive/tensile strain can be used to decrease/increase the magnetization threshold for the topological phase transition. Finally, we reveal the effect of a vertical potential acting on the film, be it due to the substrate or applied gating, which breaks inversion symmetry and raises the magnetization threshold for the transition from NI to QAH state.
Kandemir, Zafer; D'Amico, Pino; Sesti, Giacomo; Cardoso, Claudia; Milošević, Milorad V.; Sevik, Cem
Optical properties of metallic MXene multilayers through advanced first-principles calculations Journal Article
Em: Phys. Rev. Mater., vol. 8, iss. 7, pp. 075201, 2024.
@article{PhysRevMaterials.8.075201,
title = {Optical properties of metallic MXene multilayers through advanced first-principles calculations},
author = {Zafer Kandemir and Pino D'Amico and Giacomo Sesti and Claudia Cardoso and Milorad V. Milošević and Cem Sevik},
url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.8.075201},
doi = {10.1103/PhysRevMaterials.8.075201},
year = {2024},
date = {2024-07-22},
urldate = {2024-07-01},
journal = {Phys. Rev. Mater.},
volume = {8},
issue = {7},
pages = {075201},
publisher = {American Physical Society},
abstract = {Having a strong electromagnetic absorption, MXene multilayers are readily envisaged for applications in electromagnetic shields and related prospective technology. However, an 𝑎𝑏 initio characterization of the optical properties of MXenes is still lacking, due in part to major difficulties with the treatment of metallicity in the first-principles approaches. Here we addressed the latter challenge, after a careful treatment of intraband transitions, to present a thorough analysis of the electronic and optical properties of a selected set of metallic MXene layers based on density functional theory (DFT) and many-body perturbation theory calculations. Our results reveal that the 𝐺𝑊 corrections are particularly important in regions of the band structure where 𝑑 and 𝑝 states hybridize. For some systems, we show that 𝐺𝑊 corrections open a gap between occupied states, resulting in a band structure that closely resembles that of an intrinsic transparent conductor, thereby opening an additional line of prospective applications for the MXenes family. Nevertheless, 𝐺𝑊 and Bethe-Salpeter corrections have a minimal influence on the absorption spectra, in contrast to what is typically observed in semiconductor layers. Our present results suggest that calculations within the independent particle approximation (IPA) calculations are sufficiently accurate for assessing the optical characteristics of bulk-layered MXene materials. Finally, our calculated dielectric properties and absorption spectra, in agreement with existing experimental data, confirm the potential of MXenes as effective infrared emitters.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Having a strong electromagnetic absorption, MXene multilayers are readily envisaged for applications in electromagnetic shields and related prospective technology. However, an 𝑎𝑏 initio characterization of the optical properties of MXenes is still lacking, due in part to major difficulties with the treatment of metallicity in the first-principles approaches. Here we addressed the latter challenge, after a careful treatment of intraband transitions, to present a thorough analysis of the electronic and optical properties of a selected set of metallic MXene layers based on density functional theory (DFT) and many-body perturbation theory calculations. Our results reveal that the 𝐺𝑊 corrections are particularly important in regions of the band structure where 𝑑 and 𝑝 states hybridize. For some systems, we show that 𝐺𝑊 corrections open a gap between occupied states, resulting in a band structure that closely resembles that of an intrinsic transparent conductor, thereby opening an additional line of prospective applications for the MXenes family. Nevertheless, 𝐺𝑊 and Bethe-Salpeter corrections have a minimal influence on the absorption spectra, in contrast to what is typically observed in semiconductor layers. Our present results suggest that calculations within the independent particle approximation (IPA) calculations are sufficiently accurate for assessing the optical characteristics of bulk-layered MXene materials. Finally, our calculated dielectric properties and absorption spectra, in agreement with existing experimental data, confirm the potential of MXenes as effective infrared emitters.
Paramasivam, Sathish Kumar; Gangadharan, Shakhil Ponnarassery; Milošević, Milorad V.; Perali, Andrea
Em: Phys. Rev. B, vol. 110, iss. 2, pp. 024507, 2024.
@article{PhysRevB.110.024507,
title = {High-Tc Berezinskii-Kosterlitz-Thouless transition in two-dimensional superconducting systems with coupled deep and quasiflat electronic bands with Van Hove singularities},
author = {Sathish Kumar Paramasivam and Shakhil Ponnarassery Gangadharan and Milorad V. Milošević and Andrea Perali},
url = {https://link.aps.org/doi/10.1103/PhysRevB.110.024507},
doi = {10.1103/PhysRevB.110.024507},
year = {2024},
date = {2024-07-12},
urldate = {2024-07-12},
journal = {Phys. Rev. B},
volume = {110},
issue = {2},
pages = {024507},
publisher = {American Physical Society},
abstract = {In the pursuit of higher critical temperature of superconductivity, quasiflat electronic bands and Van Hove singularities in two dimensions (2D) have emerged as a potential approach to enhance Cooper pairing on the basis of mean-field expectations. However, these special electronic features suppress the superfluid stiffness and, hence, the Berezinskii-Kosterlitz-Thouless (BKT) transition in 2D superconducting systems, leading to the emergence of a significant pseudogap regime due to superconducting fluctuations. In the strong-coupling regime, one finds that superfluid stiffness is inversely proportional to the superconducting gap, which is the predominant factor contributing to the strong suppression of superfluid stiffness. Here we reveal that the aforementioned limitation is avoided in a 2D superconducting electronic system with a quasiflat electronic band with a strong pairing strength coupled to a deep band with weak electronic pairing strength. Owing to the multiband effects, we demonstrate a screening-like mechanism that circumvents the suppression of the superfluid stiffness. We report the optimal conditions for achieving a large enhancement of the BKT transition temperature and a substantial shrinking of the pseudogap regime by tuning the intraband couplings and the pair-exchange coupling between the two band-condensates.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
In the pursuit of higher critical temperature of superconductivity, quasiflat electronic bands and Van Hove singularities in two dimensions (2D) have emerged as a potential approach to enhance Cooper pairing on the basis of mean-field expectations. However, these special electronic features suppress the superfluid stiffness and, hence, the Berezinskii-Kosterlitz-Thouless (BKT) transition in 2D superconducting systems, leading to the emergence of a significant pseudogap regime due to superconducting fluctuations. In the strong-coupling regime, one finds that superfluid stiffness is inversely proportional to the superconducting gap, which is the predominant factor contributing to the strong suppression of superfluid stiffness. Here we reveal that the aforementioned limitation is avoided in a 2D superconducting electronic system with a quasiflat electronic band with a strong pairing strength coupled to a deep band with weak electronic pairing strength. Owing to the multiband effects, we demonstrate a screening-like mechanism that circumvents the suppression of the superfluid stiffness. We report the optimal conditions for achieving a large enhancement of the BKT transition temperature and a substantial shrinking of the pseudogap regime by tuning the intraband couplings and the pair-exchange coupling between the two band-condensates.
González-Garc'ıa, A.; Bacaksiz, C.; Frauenheim, T.; Milošević, Milorad V.
Strong spin-lattice coupling and high-temperature magnetic ordering in monolayer chromium dichalcogenides Journal Article
Em: Phys. Rev. Mater., vol. 8, iss. 6, pp. 064001, 2024.
@article{PhysRevMaterials.8.064001,
title = {Strong spin-lattice coupling and high-temperature magnetic ordering in monolayer chromium dichalcogenides},
author = {A. González-Garc'ıa and C. Bacaksiz and T. Frauenheim and Milorad V. Milošević},
url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.8.064001},
doi = {10.1103/PhysRevMaterials.8.064001},
year = {2024},
date = {2024-06-13},
urldate = {2024-06-01},
journal = {Phys. Rev. Mater.},
volume = {8},
issue = {6},
pages = {064001},
publisher = {American Physical Society},
abstract = {We detail the magnetic properties of monolayer Cr𝑋2 and its Janus counterparts Cr𝑋𝑌 (𝑋,𝑌=S,Se,Te, with 𝑋≠𝑌) using ab initio methods and Landau-Lifshitz-Gilbert magnetization dynamics, and uncover the pronouncedly strong interplay between their structure symmetry and the magnetic order. The relaxation of nonmagnetic chalcogen atoms, that carry large spin-orbit coupling, changes the energetically preferential magnetic order between in-plane antiferromagnetic and tilted ferromagnetic one. The considered Janus monolayers exhibit sizable Dzyaloshinskii-Moriya interaction, in some cases above 20% of the isotropic exchange, and critical temperature of the long-range magnetic order in the vicinity or even significantly above the room temperature.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We detail the magnetic properties of monolayer Cr𝑋2 and its Janus counterparts Cr𝑋𝑌 (𝑋,𝑌=S,Se,Te, with 𝑋≠𝑌) using ab initio methods and Landau-Lifshitz-Gilbert magnetization dynamics, and uncover the pronouncedly strong interplay between their structure symmetry and the magnetic order. The relaxation of nonmagnetic chalcogen atoms, that carry large spin-orbit coupling, changes the energetically preferential magnetic order between in-plane antiferromagnetic and tilted ferromagnetic one. The considered Janus monolayers exhibit sizable Dzyaloshinskii-Moriya interaction, in some cases above 20% of the isotropic exchange, and critical temperature of the long-range magnetic order in the vicinity or even significantly above the room temperature.
Thomen, Diana M. N.; Sevik, Cem; Milošević, Milorad V.; Teles, Lara K.; Chaves, Andrey
Strain and stacking registry effects on the hyperbolicity of exciton polaritons in few-layer black phosphorus Journal Article
Em: Phys. Rev. B, vol. 109, iss. 24, pp. 245413, 2024.
@article{PhysRevB.109.245413,
title = {Strain and stacking registry effects on the hyperbolicity of exciton polaritons in few-layer black phosphorus},
author = {Diana M. N. Thomen and Cem Sevik and Milorad V. Milošević and Lara K. Teles and Andrey Chaves},
url = {https://link.aps.org/doi/10.1103/PhysRevB.109.245413},
doi = {10.1103/PhysRevB.109.245413},
year = {2024},
date = {2024-06-10},
urldate = {2024-06-01},
journal = {Phys. Rev. B},
volume = {109},
issue = {24},
pages = {245413},
publisher = {American Physical Society},
abstract = {We analyze, from first-principles calculations, the excitonic properties of monolayer black phosphorus (BP) under strain, as well as of bilayer BP with different stacking registries, as a base platform for the observation and use of hyperbolic polaritons. In the unstrained case, our results confirm the in-plane hyperbolic behavior of polaritons coupled to the ground-state excitons in both mono- and bilayer systems, as observed in recent experiments. With strain, we reveal that the exciton-polariton hyperbolicity in monolayer BP is enhanced (reduced) by compressive (tensile) strain in the zig-zag direction of the crystal. In the bilayer case, different stacking registries are shown to exhibit hyperbolic exciton polaritons with different dispersion, while also peaking at different frequencies. This renders both mechanical stress and stacking registry control as practical tools for tuning physical properties of hyperbolic exciton polaritons in black phosphorus, which facilitates detection and further optoelectronic use of these quasiparticles.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
We analyze, from first-principles calculations, the excitonic properties of monolayer black phosphorus (BP) under strain, as well as of bilayer BP with different stacking registries, as a base platform for the observation and use of hyperbolic polaritons. In the unstrained case, our results confirm the in-plane hyperbolic behavior of polaritons coupled to the ground-state excitons in both mono- and bilayer systems, as observed in recent experiments. With strain, we reveal that the exciton-polariton hyperbolicity in monolayer BP is enhanced (reduced) by compressive (tensile) strain in the zig-zag direction of the crystal. In the bilayer case, different stacking registries are shown to exhibit hyperbolic exciton polaritons with different dispersion, while also peaking at different frequencies. This renders both mechanical stress and stacking registry control as practical tools for tuning physical properties of hyperbolic exciton polaritons in black phosphorus, which facilitates detection and further optoelectronic use of these quasiparticles.