Coherent 5.4-meV phonons create Floquet sidebands on image-potential states of graphene/Ir(111), appearing as phase-locked picosecond quantum beats in time-resolved photoemission.
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Zr2SN2 thin films are transparent across most of the visible range, show an average refractive index of 2.95, and exhibit degenerate n-type conductivity with carrier density above 10^20 cm-3 and mobility above 8 cm2 V-1 s-1.
Non-equilibrium growth kinetics produce anisotropic vanadium dopant distributions and associated localized tensile strain in WS2 monolayers.
Nanopillar geometry activates otherwise suppressed optical transitions in SiC divacancy and NV centers by transforming the excitation polarization inside the sub-wavelength structure.
DFT survey of H, He, B, C, N, O, P, S at six CSL grain boundaries in ferritic iron finds B and C strengthen cohesion while He, O, S act as powerful decohesives, with public data release.
Pressure increases the collinear AFM Neel temperature in NiBr2 to 100 K at 3 GPa while suppressing helimagnetic order above 0.8 GPa, with ab initio calculations attributing this to the second-nearest interlayer exchange j2'.
A modified Moss rule anchored to the optical absorption edge identifies (Hf,Zr)₂(S,Se)N₂ chalconitrides as ultra-high refractive index, UV-transparent materials surpassing TiO₂ and SiC.
Flat bands near the Fermi level observed in noncentrosymmetric type-II Weyl semimetal TaRhTe4 by ARPES, not predicted by DFT calculations.
First-principles calculations identify a novel band alignment at low Ge concentrations preventing 2DEG but allowing 2DHG at s-Si/SiGe interfaces, with confined states and anisotropic masses.
Synthesis and characterization of bulk type-II superconductivity in three new M Pb4-x Bix compounds (M=Au, Pd, Rh) with Tc of 4.9 K, 4.2 K and 3.4 K in the PtPb3Bi structure type.
INCARBench evaluates 19 LLMs on VASP INCAR configuration generation and repair, showing high semantic accuracy but lower scientific correctness especially for DFT+U, magnetism, and correlated materials.
Relativistic altermagnets exhibit mixed g-, d-, and p-wave spin-momentum locking with symmetry-protected nodal planes and accidental nodal surfaces depending on Néel vector orientation.
Machine learning force field molecular dynamics simulations reveal anisotropic crystallization in Sb2S3 with [100] facet fastest growth and interface-controlled kinetics with activation energy 0.55-0.57 eV.
Monte-Carlo simulations with an ML potential demonstrate that coherency strain removes the Ag-Cu miscibility gap in Ag_xCu_{1-x}GaSe2, producing complete mixing.
TSAgent automates transition state searches at DFT accuracy via an agentic loop, reaching 83% success on 100 OC20NEB examples and 70% on 10 held-out cases versus 73% for human experts.
pyzentropy implements recursive entropy to compute total system entropy from first-principles supercell calculations, reproducing Invar behavior and experimental phase diagrams for Fe3Pt.
High pressure converts IO3 units to hypercoordinated IO6 in K2Zn(IO3)4.2H2O forming 2D iodate networks, promotes multicenter O-H-O bonds, yields bulk modulus 22(3) GPa, and closes the band gap from 4.2 eV to 3.4 eV at 20 GPa.
ATOM is a quasi-equivariant transformer neural operator pretrained on the TG80 dataset that achieves SOTA single-task MD performance and strong zero-shot generalization to unseen molecules and time horizons.
First-principles calculations predict zero or negative linear compressibility in six MCN phases (M = Ag, Au, Cu) arising from a 'bamboo forest' geometry of rigid 1D chains with sparse packing.
A scalable coating-annealing process creates MoS3@Ni foam cathodes that deliver 1 A/cm² at 1.96 V for 1000 h in alkaline water electrolyzers, outperforming most prior MoSx systems.
DFT and atomistic spin dynamics calculations predict that 1T-CrSI, 1H-CrSeI, and 1H-CrSI Janus monolayers are ferromagnets with perpendicular magnetic anisotropy and Curie temperatures of 210-410 K.
Ab initio DFT calculations find zinc vacancies and interstitials dominate defects in Zn3P2, producing p-type behavior via shallow acceptors, with Frenkel pair formation partially compensating conductivity and thermodynamically limiting n-type doping.
Spatial statistics on voxelized structures using FFT correlations and PCA yield low-dimensional convex features that support accurate predictions with as few as 10 training samples.
Binding sfTA produces bilayer binding correlation energies closer to twist-averaged CCSD than standard sfTA by incorporating binding interactions into twist-angle selection.
citing papers explorer
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Phonon-driven Floquet-Bloch states probed by quantum beat spectroscopy
Coherent 5.4-meV phonons create Floquet sidebands on image-potential states of graphene/Ir(111), appearing as phase-locked picosecond quantum beats in time-resolved photoemission.
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A sulfonitride transparent conductive thin film with ultra-high refractive index
Zr2SN2 thin films are transparent across most of the visible range, show an average refractive index of 2.95, and exhibit degenerate n-type conductivity with carrier density above 10^20 cm-3 and mobility above 8 cm2 V-1 s-1.
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Anisotropic Dopant and Strain Architectures in WS$_2$ Nanocrystals Driven by Growth Kinetics
Non-equilibrium growth kinetics produce anisotropic vanadium dopant distributions and associated localized tensile strain in WS2 monolayers.
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Seeing the forbidden: overcoming optical selection rules through nanophotonic integration
Nanopillar geometry activates otherwise suppressed optical transitions in SiC divacancy and NV centers by transforming the excitation polarization inside the sub-wavelength structure.
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Grain boundary segregation of light elements and their effects on cohesion in ferritic steels
DFT survey of H, He, B, C, N, O, P, S at six CSL grain boundaries in ferritic iron finds B and C strengthen cohesion while He, O, S act as powerful decohesives, with public data release.
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Opposite pressure effects on magnetic phase transitions in NiBr2
Pressure increases the collinear AFM Neel temperature in NiBr2 to 100 K at 3 GPa while suppressing helimagnetic order above 0.8 GPa, with ab initio calculations attributing this to the second-nearest interlayer exchange j2'.
-
A modified Moss rule highlights underexplored classes of high refractive index materials
A modified Moss rule anchored to the optical absorption edge identifies (Hf,Zr)₂(S,Se)N₂ chalconitrides as ultra-high refractive index, UV-transparent materials surpassing TiO₂ and SiC.
-
Observation of Flat Bands in Type-II Weyl Semimetal TaRhTe$_{4}$
Flat bands near the Fermi level observed in noncentrosymmetric type-II Weyl semimetal TaRhTe4 by ARPES, not predicted by DFT calculations.
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Properties of 2D Electron or Hole Gases at Tailored s-Si/SiGe Interfaces: A First-Principles Investigation
First-principles calculations identify a novel band alignment at low Ge concentrations preventing 2DEG but allowing 2DHG at s-Si/SiGe interfaces, with confined states and anisotropic masses.
-
New Superconductors in the PtPb$_3$Bi Structure Type
Synthesis and characterization of bulk type-II superconductivity in three new M Pb4-x Bix compounds (M=Au, Pd, Rh) with Tc of 4.9 K, 4.2 K and 3.4 K in the PtPb3Bi structure type.
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INCARBench: A Benchmark for Scientific Configuration in VASP INCAR by Large Language Models
INCARBench evaluates 19 LLMs on VASP INCAR configuration generation and repair, showing high semantic accuracy but lower scientific correctness especially for DFT+U, magnetism, and correlated materials.
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Symmetry-protected nodal planes and accidental nodal surfaces in mixed odd-even wave spin-momentum locking of relativistic altermagnets
Relativistic altermagnets exhibit mixed g-, d-, and p-wave spin-momentum locking with symmetry-protected nodal planes and accidental nodal surfaces depending on Néel vector orientation.
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Anisotropic Crystallization Kinetics and Interfacial Dynamics of Phase-Change Material Sb$_2$S$_3$ from Machine Learning Force Field Simulations
Machine learning force field molecular dynamics simulations reveal anisotropic crystallization in Sb2S3 with [100] facet fastest growth and interface-controlled kinetics with activation energy 0.55-0.57 eV.
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Chemo-mechanical coupling stabilizes mixed $\mathrm{Ag}_{x}\mathrm{Cu}_{1-x}\mathrm{GaSe}_{2}$ solar-cell absorbers: Insights from Monte-Carlo simulations assisted by ab initio informed machine-learning potentials
Monte-Carlo simulations with an ML potential demonstrate that coherency strain removes the Ag-Cu miscibility gap in Ag_xCu_{1-x}GaSe2, producing complete mixing.
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TSAgent: An Agentic Workflow for Autonomous Transition State Search
TSAgent automates transition state searches at DFT accuracy via an agentic loop, reaching 83% success on 100 OC20NEB examples and 70% on 10 held-out cases versus 73% for human experts.
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pyzentropy: A Python package implementing recursive entropy for first-principles thermodynamics
pyzentropy implements recursive entropy to compute total system entropy from first-principles supercell calculations, reproducing Invar behavior and experimental phase diagrams for Fe3Pt.
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Effects of Compression on the Local Iodine Environment in Dipotassium Zinc Tetraiodate(V) Dihydrate K2Zn(IO3)4.2H2O
High pressure converts IO3 units to hypercoordinated IO6 in K2Zn(IO3)4.2H2O forming 2D iodate networks, promotes multicenter O-H-O bonds, yields bulk modulus 22(3) GPa, and closes the band gap from 4.2 eV to 3.4 eV at 20 GPa.
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ATOM: A Pretrained Neural Operator for Multitask Molecular Dynamics
ATOM is a quasi-equivariant transformer neural operator pretrained on the TG80 dataset that achieves SOTA single-task MD performance and strong zero-shot generalization to unseen molecules and time horizons.
-
Negative and Zero Linear Compressibility in MCN (M = Ag, Au, Cu): A First-Principles Study
First-principles calculations predict zero or negative linear compressibility in six MCN phases (M = Ag, Au, Cu) arising from a 'bamboo forest' geometry of rigid 1D chains with sparse packing.
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Scalable Conformal MoSx Catalyst for Efficient Hydrogen Evolution at Industrial-Level Current Density in Alkaline Electrolyzers
A scalable coating-annealing process creates MoS3@Ni foam cathodes that deliver 1 A/cm² at 1.96 V for 1000 h in alkaline water electrolyzers, outperforming most prior MoSx systems.
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Chromium chalcohalide Janus monolayer ferromagnets with perpendicular magnetic anisotropy and high Curie temperature
DFT and atomistic spin dynamics calculations predict that 1T-CrSI, 1H-CrSeI, and 1H-CrSI Janus monolayers are ferromagnets with perpendicular magnetic anisotropy and Curie temperatures of 210-410 K.
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Intrinsic Point Defects and Frenkel Pair Formation in Photovoltaic Absorber Zn$_3$P$_2$: Regulating $p$-type Conductivity through Growth and Annealing Conditions
Ab initio DFT calculations find zinc vacancies and interstitials dominate defects in Zn3P2, producing p-type behavior via shallow acceptors, with Frenkel pair formation partially compensating conductivity and thermodynamically limiting n-type doping.
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Spatial statistics for screening molecular structures
Spatial statistics on voxelized structures using FFT correlations and PCA yield low-dimensional convex features that support accurate predictions with as few as 10 training samples.
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A Single Twist-Angle Selection Method for the Electronic Structure of Bilayer Materials
Binding sfTA produces bilayer binding correlation energies closer to twist-averaged CCSD than standard sfTA by incorporating binding interactions into twist-angle selection.
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Understanding insulating ferromagnetism in LaCoO3 films under tensile strain
DFT calculations identify a HS-LS-LS ordered spin state in strained LaCoO3 that stabilizes ferromagnetism via dominant 90-degree superexchange while maintaining an insulating gap.
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Rational Design Principles for Na- and Li-ion Carbon Anodes from Interlayer Spacing Control
DFT and cluster-expansion calculations identify 4.21 Å as the threshold above which Na intercalates readily in graphite-like carbon while Li capacity peaks narrowly near 3.75 Å with AA stacking preferred for both ions.
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Transition-Metal Tailored $Ga_{2}O_{2}$ Monolayer: From Room-Temperature Gas Sensing to Chemical Scavenging
DFT calculations show that specific transition-metal substitutions in Ga2O2 monolayers enable selective room-temperature gas sensing or permanent scavenging for NO, NO2, CO, CO2, and O2.
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Dynamic heterogeneity in sodium silicate melts via machine-learning potential
ML-potential MD simulations of sodium disilicate, tetrasilicate and hexasilicate melts show sodium hopping via bimodal van Hove functions and strongest non-Gaussian parameter for oxygen atoms.
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Effect of polar distortions on the anomalous Hall conductivity of altermagnetic $\alpha$-MnTe
Polar distortions induced by surface symmetry breaking or electric fields substantially modify the anomalous Hall conductivity in alpha-MnTe.
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Topological Weyl Phase of an Ideal Spin-Gapless Semiconductor KCrSe
DFT calculations predict KCrSe as an ideal spin-gapless Weyl semimetal hosting one Weyl pair, clean spectra, and finite anomalous Hall and Nernst conductivities.
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Hydrogen trapping and interfacial decohesion at the {\alpha}-Al2O3(0001)/Fe(110) interface
Hydrogen trapping at the α-Al2O3(0001)/Fe(110) interface is concentration-dependent and reduces cleavage energy until it becomes negative at high concentrations, predicting spontaneous decohesion.
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Vacancy-Enhanced $N-N$ Bonding and Deep Level Complex Defect Formation in $\beta-Ga_2O_3$
Nitrogen-vacancy defect complexes in β-Ga₂O₃ form deep trapping centers that limit carrier transport and promote semi-insulating properties.