Showing cond-mat.mtrl-sciShow all
2 papers · 1 filter
cond-mat.mtrl-sci2026
Structural prediction of BY cluster: A Machine-Learning-Assisted Basin-Hopping Study
Peter Ludwig Rodríguez-Kessler
The structural and optical properties of the doubly yttrium-doped boron cluster BY have been systematically investigated using density functional theory calculations. Th…
cond-mat.mtrl-sci2026
Unveiling AlSb as a Promising Zincblende Semiconductor for Visible-Light Shift-Current Generation
César Castillo-Quevedo, Edgar Paredes-Sotelo, Peter L. Rodríguez-Kessler +2
We use density functional theory to investigate the shift-current response in zincblende III--V (AlP, AlAs, AlSb, GaP, GaAs, InP, InAs, and InSb) and II--VI (ZnS, ZnSe, ZnTe, CdS,…