Alterelectrics exhibit quadrupolar piezoelectricity, hyperbolic wave dispersion, and surface-dependent anisotropic electronic transport as an electric analog to altermagnets.
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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.
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.
Engineering zigzag edges in graphitic structures yields four topological classes whose domain intersections produce massless corner states, plus massive localized states with angular momentum at smooth walls.
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.
ARPES and XMCD data show Ti bands dominate the electronic structure of these kagome metals, with a small Ti magnetic moment induced in GdTi3Bi4 by proximity to Gd zigzag chains.
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.
citing papers explorer
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Multipolar Piezoelectricity and Anisotropic Surface Transport in Alterelectrics
Alterelectrics exhibit quadrupolar piezoelectricity, hyperbolic wave dispersion, and surface-dependent anisotropic electronic transport as an electric analog to altermagnets.
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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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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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Bound States in Second-order Topological Graphitic Structures
Engineering zigzag edges in graphitic structures yields four topological classes whose domain intersections produce massless corner states, plus massive localized states with angular momentum at smooth walls.
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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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Revealing magnetism in the distorted kagome $R$Ti$_3$Bi$_4$ ($R$ = Nd, Sm, Gd) via ARPES and XMCD
ARPES and XMCD data show Ti bands dominate the electronic structure of these kagome metals, with a small Ti magnetic moment induced in GdTi3Bi4 by proximity to Gd zigzag chains.
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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.