Hexagonal Ge1-xSnx alloys maintain a direct bandgap at Gamma with strong bowing and robust polarization anisotropy in the dilute Sn regime.
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A GW-based many-body approach to electrical conductivity in warm dense matter yields lower DC conductivity for beryllium at low temperatures from improved transition energies and at high temperatures from electron-electron scattering.
An ab initio model of polaron transport in Fe3O4 shows trimeron hopping without significant band structure change across the Verwey transition and matches measured dc-conductivity.
C3-symmetric MOFs map via analytical downfolding to star- and honeycomb-lattice models whose gapped Dirac cones produce Berry-curvature hot spots that enable tunable nonlinear Hall transport through synthetic pathways.
Bilayer ScI2 shows stacking-dependent interlayer exchange (FM in AA/BA, AFM in AB) with out-of-plane anisotropy and Curie temperatures of 360-375 K from DFT+U and Monte Carlo simulations.
Revised defect transition levels and optical transitions in LiGa5O8 are obtained by allowing symmetry-breaking relaxations, with special focus on the Li vacancy as the shallowest acceptor and on carbon impurities.
citing papers explorer
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Structural, electronic, and optical properties of hexagonal GeSn from density functional theory
Hexagonal Ge1-xSnx alloys maintain a direct bandgap at Gamma with strong bowing and robust polarization anisotropy in the dilute Sn regime.
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Capturing many-body effects in electrical conductivity of warm dense matter
A GW-based many-body approach to electrical conductivity in warm dense matter yields lower DC conductivity for beryllium at low temperatures from improved transition energies and at high temperatures from electron-electron scattering.
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Polaron transport and Verwey transition in magnetite
An ab initio model of polaron transport in Fe3O4 shows trimeron hopping without significant band structure change across the Verwey transition and matches measured dc-conductivity.
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Nonlinear Hall Effect in Metal-Organic Frameworks
C3-symmetric MOFs map via analytical downfolding to star- and honeycomb-lattice models whose gapped Dirac cones produce Berry-curvature hot spots that enable tunable nonlinear Hall transport through synthetic pathways.
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Stacking-dependent magnetic ordering in bilayer ScI$_{2}$
Bilayer ScI2 shows stacking-dependent interlayer exchange (FM in AA/BA, AFM in AB) with out-of-plane anisotropy and Curie temperatures of 360-375 K from DFT+U and Monte Carlo simulations.
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Symmetry breaking structural relaxation and optical transitions of native defects and carbon impurities in LiGa$_5$O$_8$
Revised defect transition levels and optical transitions in LiGa5O8 are obtained by allowing symmetry-breaking relaxations, with special focus on the Li vacancy as the shallowest acceptor and on carbon impurities.