A coupled MC+MD framework using GNNs and MLIPs reproduces Fe-Co phase transition (1,000 K) and melting (1,690 K) temperatures while capturing structural transitions in Fe-Co-C alloys.
Linear response approach to the calculation of the effective interaction parameters in the
6 Pith papers cite this work, alongside 3,604 external citations. Polarity classification is still indexing.
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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.
Multi-fidelity bandits screen 529 ZnO co-dopants with 81% fewer DFT calls, identify Y2Cu2 co-doped ZnO (1.84 eV) as optimal for visible-light band gaps, and release all 583 calculations plus code.
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.
GGA+U calculations on Fe16N2 identify a van Hove singularity near the Fermi level that links electron correlation to magnetic properties and the material's phase instability.
citing papers explorer
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A Multi-Scale Machine Learning Framework for Coupled Chemical, Spin, and Structural Disorder in Alloys
A coupled MC+MD framework using GNNs and MLIPs reproduces Fe-Co phase transition (1,000 K) and melting (1,690 K) temperatures while capturing structural transitions in Fe-Co-C alloys.
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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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Accelerated Dopant Screening in Oxide Semiconductors via Multi-Fidelity Contextual Bandits and a Three-Tier DFT Validation Funnel
Multi-fidelity bandits screen 529 ZnO co-dopants with 81% fewer DFT calls, identify Y2Cu2 co-doped ZnO (1.84 eV) as optimal for visible-light band gaps, and release all 583 calculations plus code.
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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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Van Hove Singularity and Phase Instability: Exploring the Role of Electron Correlation in the Magnetic Behavior of $\mathrm{Fe}_{16}\mathrm{N}_2$
GGA+U calculations on Fe16N2 identify a van Hove singularity near the Fermi level that links electron correlation to magnetic properties and the material's phase instability.
- Effect of polar distortions on the linear and nonlinear anomalous Hall conductivity of altermagnetic $\alpha$-MnTe