538 citations
- National Institute of Standards and TechnologyUS140 papers
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Showing 2024 · cond-mat.mtrl-sciShow all
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cond-mat.mtrl-sci2024★ 6 cited
Quantum Monte Carlo and density functional theory study of strain and magnetism in 2D 1T-VSe with charge density wave states
Daniel Wines, Akram Ibrahim, Nishwanth Gudibandla +18
Two-dimensional (2D) 1T-VSe has prompted significant interest due to the discrepancies regarding alleged ferromagnetism (FM) at room temperature, charge density wave (CDW) stat…
cond-mat.mtrl-sci2024★ 26 cited
InterMat: Accelerating Band Offset Prediction in Semiconductor Interfaces with DFT and Deep Learning
Kamal Choudhary, Kevin Garrity
We introduce a computational framework (InterMat) to predict band offsets of semiconductor interfaces using density functional theory (DFT) and graph neural networks (GNN). As a fi…