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.
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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.