A fully ab initio spin-lattice dynamics framework integrated into VASP recovers correct magnetic ground states from random starts in four materials and supplies better training data for magnetic machine-learning potentials.
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The study finds evidence that local inversion symmetry breaking at domain walls in LaAlO3 enables anharmonic coupling between A1g and Eg phonons, observed via cross-peaks in 2D Raman-THz spectroscopy.
Photo-excitation of AFI LCMO produces a long-lived hidden phase with softened polaron excitations, partial Jahn-Teller suppression, and unchanged phonons, absent from the equilibrium phase diagram.
A new UHV preparation reveals that the rotated dense Ag(2) phase at graphene/SiC has distinct bands and dopes the graphene more strongly than the epitaxial Ag(1) phase.
Hole polarons trap stably on oxygen 2p orbitals with -0.65 eV energy and 0.32 eV migration barrier while excess electrons do not self-trap on niobium in rhombohedral NaNbO3.
First-principles calculations predict a topological magnetoelectric coupling α^zz up to 0.9 e²/2h in Co-intercalated NbS2 with layer-staggered scalar spin chirality, switchable to anomalous Hall effect by strain.
r²SCANY@r²SCANX uses distinct exact-exchange fractions for density (X) and energy (Y) to reduce self-interaction errors and improve band gaps, magnetic moments, and oxidation energies in 20 strongly correlated transition-metal oxides over r²SCAN and DFT+U.
An approximation technique estimates electron-phonon coupling in solid-state defects from excited-state forces computed at the ground-state geometry, benchmarked on three defect systems and shown to bound the accepting-mode Huang-Rhys factor.
Ab initio DFT calculations predict sizable anomalous Hall conductivity in C-type antiferromagnetic CaCrO3 from Berry curvature hot spots at spin-orbit gapped nodal lines near the Fermi energy.
Oxygen-centered hole polaron formation is energetically preferred over formal Fe4+ in Fe acceptor doped BaTiO3 under oxidizing conditions, limiting Fermi level shifts.
Arsenic monolayers exhibit phase-dependent band structures and excitonic optical responses, with strain driving band inversions between puckered and planar forms.
DFT+U models of cubic/hexagonal NiO, monoclinic/trigonal Ni(OH)2, and NiOOH supply vibrational references that align with operando Raman spectra and TEM observations for OER-relevant phases.
Spin-orbit coupling enriches spin-phonon interactions in α-RuCl₃ to produce finite phonon Berry curvatures and a thermal Hall effect that qualitatively matches measured κ_xy field dependence.
Hybrid DFT finds Ge_Al antisites abundant in LaAlGe, donor-like and likely to electron-dope the material during growth.
DFT study of triangular-lattice MCl2 monolayers finds VCl2 and MnCl2 antiferromagnetic while NiCl2 is ferromagnetic, attributed to Goodenough-Kanamori-Anderson rules via Wannier-function hopping analysis.
citing papers explorer
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A Fully Ab-Initio Spin-Lattice Dynamics Framework for Magnetic Materials
A fully ab initio spin-lattice dynamics framework integrated into VASP recovers correct magnetic ground states from random starts in four materials and supplies better training data for magnetic machine-learning potentials.
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Anharmonic phonon coupling enabled by local inversion symmetry breaking at domain walls in ferroelastics
The study finds evidence that local inversion symmetry breaking at domain walls in LaAlO3 enables anharmonic coupling between A1g and Eg phonons, observed via cross-peaks in 2D Raman-THz spectroscopy.
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Excitations across the equilibrium and photoinduced `hidden' states of magnetoresistive manganites
Photo-excitation of AFI LCMO produces a long-lived hidden phase with softened polaron excitations, partial Jahn-Teller suppression, and unchanged phonons, absent from the equilibrium phase diagram.
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Phase-dependent electronic structure of two-dimensional Ag layers at the graphene/SiC interface
A new UHV preparation reveals that the rotated dense Ag(2) phase at graphene/SiC has distinct bands and dopes the graphene more strongly than the epitaxial Ag(1) phase.
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First-principles investigation of small polarons in rhombohedral NaNbO$_{3}$
Hole polarons trap stably on oxygen 2p orbitals with -0.65 eV energy and 0.32 eV migration barrier while excess electrons do not self-trap on niobium in rhombohedral NaNbO3.
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Theoretical design of the large topological magnetoelectric effect in the Co-intercalated NbS$_2$ structure
First-principles calculations predict a topological magnetoelectric coupling α^zz up to 0.9 e²/2h in Co-intercalated NbS2 with layer-staggered scalar spin chirality, switchable to anomalous Hall effect by strain.
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Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density
r²SCANY@r²SCANX uses distinct exact-exchange fractions for density (X) and energy (Y) to reduce self-interaction errors and improve band gaps, magnetic moments, and oxidation energies in 20 strongly correlated transition-metal oxides over r²SCAN and DFT+U.
-
Approximate Excited-State Potential Energy Surfaces for Defects in Solids
An approximation technique estimates electron-phonon coupling in solid-state defects from excited-state forces computed at the ground-state geometry, benchmarked on three defect systems and shown to bound the accepting-mode Huang-Rhys factor.
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Ab initio prediction of anomalous Hall effect in antiferromagnetic CaCrO$_3$
Ab initio DFT calculations predict sizable anomalous Hall conductivity in C-type antiferromagnetic CaCrO3 from Berry curvature hot spots at spin-orbit gapped nodal lines near the Fermi energy.
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Why hole polaron formation on oxygen is limiting the Fermi level in Fe acceptor doped BaTiO$_{3}$ under oxidizing conditions
Oxygen-centered hole polaron formation is energetically preferred over formal Fe4+ in Fe acceptor doped BaTiO3 under oxidizing conditions, limiting Fermi level shifts.
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Electronic and optical properties of arsenic monolayers: from planar honeycomb to the puckered phase
Arsenic monolayers exhibit phase-dependent band structures and excitonic optical responses, with strain driving band inversions between puckered and planar forms.
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DFT-Guided Operando Raman Characterization of Ni-Based Phases Relevant to Electrochemical Systems
DFT+U models of cubic/hexagonal NiO, monoclinic/trigonal Ni(OH)2, and NiOOH supply vibrational references that align with operando Raman spectra and TEM observations for OER-relevant phases.
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Theory of Intrinsic Phonon Thermal Hall Effect in $\alpha$-RuCl$_3$
Spin-orbit coupling enriches spin-phonon interactions in α-RuCl₃ to produce finite phonon Berry curvatures and a thermal Hall effect that qualitatively matches measured κ_xy field dependence.
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Crystallographic defects in Weyl semimetal LaAlGe
Hybrid DFT finds Ge_Al antisites abundant in LaAlGe, donor-like and likely to electron-dope the material during growth.
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Goodenough-Kanamori-Anderson rules in 2D magnet: A chemical trend in MCl2 with M=V, Mn, and Ni
DFT study of triangular-lattice MCl2 monolayers finds VCl2 and MnCl2 antiferromagnetic while NiCl2 is ferromagnetic, attributed to Goodenough-Kanamori-Anderson rules via Wannier-function hopping analysis.