Alterelectricity is introduced as switchable states with alternating band structures arising from sublattice-selective structural changes related by non-inversion symmetry, with realizations in bilayer sliding and ferroelectric materials plus a proposed tunnel junction application.
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27 Pith papers cite this work. Polarity classification is still indexing.
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Raman optical activity is observed in ferroaxial NiTiO3 and originates from the ferroaxial order even within the electric dipole approximation.
Electron doping enhances s±-wave superconductivity in bulk La3Ni2O7 and its heterostructure with La3Al2O7, yielding highest Tc in the underdoped heterostructure via inter-orbital d_x2-y2 and d_z2 cooperation.
DFT+U single-particle eigenvalue gaps match fundamental gaps from total energy differences for perfect crystals but fail for defects and molecules, proven analytically for every published functional variant.
The asdf method equates the conditional Shannon entropy of residual mappings between decorrelated microstates to the exact thermodynamic entropy from the canonical partition function for the ideal gas and 1D harmonic oscillator.
Prediction of a quantized spin circular photogalvanic effect in altermagnetic Weyl semimetals, enabled by symmetry classification and confirmed in a tight-binding model and material candidate.
First-principles calculations identify a pressure-tunable antipolar phase in hexagonal LaN with antiferroelectric-like behavior and a switchable energy barrier to the wurtzite polar phase.
Interacting donor-acceptor pairs in hBN, with separations controlling charge transfer and spin coupling, produce the observed coupled spin-optical signals including modulated zero-phonon lines and ODMR contrast.
Carbon defects in TMD bilayers are computationally shown to enable room-temperature defect-mediated quantum emission at telecom wavelengths with material-dependent optical fingerprints.
CaAgBi is predicted to be a Dirac-Weyl semimetal with 18 pairs of dual-type Weyl points whose positions and annihilation can be tuned by alloy engineering and external strain.
Edelstein effect is intrinsic in 2H-VTe2 with magnetization-dependent spin components that become stacking-tunable in bilayers via interlayer sliding.
A new equivariant space group framework constructs magnetic Hamiltonians with explicit dependence on magnetic order orientation n, enabling analysis of dynamics-driven topological pumping and ab-initio modeling of real materials.
Non-Abelian multigap topology with Euler class invariants in kagome NHC MOFs induces a controllable magnetononlinear Hall effect.
Graphene antidot superlattices develop interaction-induced i-wave altermagnetic spin splitting from their intrinsic magnetic instability.
Bloch-UPAW integrates Bloch orbitals and local UPAW corrections to enable lower-resource fault-tolerant quantum simulations of solids, showing roughly 10x Toffoli reduction for bulk diamond.
Monolayer CrCX3 and Janus Cr2C2S3Se3 compounds realize 2D higher-order topological insulator phases protected by C3 symmetry, hosting corner states with fractional charges even under spin-orbit coupling.
First-principles simulations find denser hydrogen at planetary conditions, implying lower bulk metallicity for Jupiter.
DFT calculations reveal magnetic phase transitions with film thickness in freestanding LaVO3, recovering bulk C-AFM beyond four layers, with surface charge transfer inducing mixed magnetic states and hole doping producing ferromagnetism plus striped charge order.
First-principles and tight-binding calculations on three FI/TI van der Waals stacks predict a magnetization-induced gap that supports half-quantized anomalous Hall conductance of e²/2h.
Averaged covalent and ionic bond strengths correlate with and can estimate oxygen vacancy migration barriers across rutile 3d transition-metal dioxides after fitting two parameters to DFT data.
Frustrated out-of-plane DMI favors atomic-scale 3q magnetic textures in Fe3GeXTe monolayers at moderate DMI scaling factors, evolving toward nanoskyrmion-like states at higher amplitudes.
Rhombohedral graphene multilayers show an isospin cascade of electron crystal phases with non-zero Chern numbers and nearly degenerate topological states hosting extended quantum anomalous Hall effect as carrier density rises.
Raman measurements and ab initio calculations show anisotropic electron-phonon coupling and chiral phonons in room-temperature ferromagnetic Fe5GeTe2.
Theoretical calculations for S/F/S Josephson junctions with GdIr2Si2 thin films predict an anomalous phase shift of order unity and a magnetization-tunable Josephson diode effect with efficiency up to 0.3.
citing papers explorer
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Alterelectricity: Electrical Analogue of Altermagnetism
Alterelectricity is introduced as switchable states with alternating band structures arising from sublattice-selective structural changes related by non-inversion symmetry, with realizations in bilayer sliding and ferroelectric materials plus a proposed tunnel junction application.
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Raman Optical Activity Induced by Ferroaxial Order in NiTiO$_3$
Raman optical activity is observed in ferroaxial NiTiO3 and originates from the ferroaxial order even within the electric dipole approximation.
-
Enhanced $s^\pm$-wave superconductivity in electron-doped La$_3$Ni$_2$O$_7$
Electron doping enhances s±-wave superconductivity in bulk La3Ni2O7 and its heterostructure with La3Al2O7, yielding highest Tc in the underdoped heterostructure via inter-orbital d_x2-y2 and d_z2 cooperation.
-
Validity of DFT+U band gaps in all its known functional forms
DFT+U single-particle eigenvalue gaps match fundamental gaps from total energy differences for perfect crystals but fail for defects and molecules, proven analytically for every published functional variant.
-
On the Mathematics of Information-Thermodynamics
The asdf method equates the conditional Shannon entropy of residual mappings between decorrelated microstates to the exact thermodynamic entropy from the canonical partition function for the ideal gas and 1D harmonic oscillator.
-
Quantization of spin circular photogalvanic effect in altermagnetic Weyl semimetals
Prediction of a quantized spin circular photogalvanic effect in altermagnetic Weyl semimetals, enabled by symmetry classification and confirmed in a tight-binding model and material candidate.
-
Uncovering Antipolar Ordering and Pressure-Tunable Phases in Hexagonal LaN
First-principles calculations identify a pressure-tunable antipolar phase in hexagonal LaN with antiferroelectric-like behavior and a switchable energy barrier to the wurtzite polar phase.
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Interacting donor-acceptor pairs as the origin of coupled spin-optical signals in hexagonal boron nitride
Interacting donor-acceptor pairs in hBN, with separations controlling charge transfer and spin coupling, produce the observed coupled spin-optical signals including modulated zero-phonon lines and ODMR contrast.
-
Quantum Emitters at Telecommunication Wavelengths based on Carbon Defects in Transition Metal Dichalcogenides
Carbon defects in TMD bilayers are computationally shown to enable room-temperature defect-mediated quantum emission at telecom wavelengths with material-dependent optical fingerprints.
-
Tunable Dual-Type Weyl Points in Dirac-Weyl Semimetal CaAgBi
CaAgBi is predicted to be a Dirac-Weyl semimetal with 18 pairs of dual-type Weyl points whose positions and annihilation can be tuned by alloy engineering and external strain.
-
Magnetization-dependent and stacking-tunable Edelstein effect in two-dimensional magnet 2H-VTe2
Edelstein effect is intrinsic in 2H-VTe2 with magnetization-dependent spin components that become stacking-tunable in bilayers via interlayer sliding.
-
Equivariant Space Group and Hamiltonian for Collinear Magnetic Systems
A new equivariant space group framework constructs magnetic Hamiltonians with explicit dependence on magnetic order orientation n, enabling analysis of dynamics-driven topological pumping and ab-initio modeling of real materials.
-
Magnetononlinear Hall effect from multigap topology in metal-organic frameworks
Non-Abelian multigap topology with Euler class invariants in kagome NHC MOFs induces a controllable magnetononlinear Hall effect.
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Intrinsic i-wave altermagnetism in 2D graphene superlattices
Graphene antidot superlattices develop interaction-induced i-wave altermagnetic spin splitting from their intrinsic magnetic instability.
-
Fault-tolerant simulation of the electronic structure using Projector Augmented-Waves and Bloch orbitals
Bloch-UPAW integrates Bloch orbitals and local UPAW corrections to enable lower-resource fault-tolerant quantum simulations of solids, showing roughly 10x Toffoli reduction for bulk diamond.
-
Higher-order topological insulators in two-dimensional antiferromagnetic and altermagnetic chromium-based group-IV chalcogenides
Monolayer CrCX3 and Janus Cr2C2S3Se3 compounds realize 2D higher-order topological insulator phases protected by C3 symmetry, hosting corner states with fractional charges even under spin-orbit coupling.
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A Denser Hydrogen Inferred from First-Principles Simulations Challenges Jupiter's Interior Models
First-principles simulations find denser hydrogen at planetary conditions, implying lower bulk metallicity for Jupiter.
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Emergent magnetic and charge ordered phases in freestanding ultrathin \ce{LaVO3}
DFT calculations reveal magnetic phase transitions with film thickness in freestanding LaVO3, recovering bulk C-AFM beyond four layers, with surface charge transfer inducing mixed magnetic states and hole doping producing ferromagnetism plus striped charge order.
-
Half-quantized anomalous Hall conductance in topological insulator/ferromagnet van der Waals heterostructures
First-principles and tight-binding calculations on three FI/TI van der Waals stacks predict a magnetization-induced gap that supports half-quantized anomalous Hall conductance of e²/2h.
-
Bond-Strength-Based Understanding of Oxygen Vacancy Migration Barriers in Rutile Oxides
Averaged covalent and ionic bond strengths correlate with and can estimate oxygen vacancy migration barriers across rutile 3d transition-metal dioxides after fitting two parameters to DFT data.
-
Frustrated out-of-plane Dzyaloshinskii-Moriya interaction and the onset of atomic-scale 3$q$ magnetic textures in 2D Fe$_{3}$GeXTe (X = Te, Se, S) monolayers
Frustrated out-of-plane DMI favors atomic-scale 3q magnetic textures in Fe3GeXTe monolayers at moderate DMI scaling factors, evolving toward nanoskyrmion-like states at higher amplitudes.
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Various electronic crystal phases in rhombohedral graphene multilayers
Rhombohedral graphene multilayers show an isospin cascade of electron crystal phases with non-zero Chern numbers and nearly degenerate topological states hosting extended quantum anomalous Hall effect as carrier density rises.
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Anisotropic electron-phonon coupling and chiral phonons in van der Waals room temperature ferromagnet Fe$_{5}$GeTe$_{2}$
Raman measurements and ab initio calculations show anisotropic electron-phonon coupling and chiral phonons in room-temperature ferromagnetic Fe5GeTe2.
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Anomalous phase shift and superconducting diode effect in Josephson junctions via thin films of rare-earth intermetallic magnets
Theoretical calculations for S/F/S Josephson junctions with GdIr2Si2 thin films predict an anomalous phase shift of order unity and a magnetization-tunable Josephson diode effect with efficiency up to 0.3.
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Multipole analysis of spin currents in altermagnetic MnTe
Multipole analysis of α-MnTe shows that distinct altermagnetic configurations induce spin-momentum locking with different parities and magnetic spin Hall effects with up to 16% angle, enabling identification of order parameters via anisotropy.
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Intrinsic Berry Curvature Driven Anomalous Hall and Nernst Effect in Co$_2$MnSn
Co2MnSn exhibits intrinsic Berry curvature-driven anomalous Hall conductivity ~500 S/cm and Nernst ~1.3 A/m/K at room temperature from topological Weyl points, enhanced to 1376 S/cm and 1.49 A/m/K at 150 K by Fermi level tuning.
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AiiDA-TrainsPot: Towards automated training of neural-network interatomic potentials
AiiDA-TrainsPot introduces an automated workflow for training neural-network interatomic potentials via calibrated active learning on carbon allotropes and alloy phase transitions.