2 papers
cond-mat.mtrl-sci2025
Electron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V Approach
Yubo Zhang, Da Ke, Rohan Maniar +4
In density functional theory, the SCAN (Strongly Constrained and Appropriately Normed) and r2SCAN functionals significantly improve over generalized gradient approximation function…
cond-mat.mtrl-sci2025
Comprehensive landscape and simple rules for transition-metal Heusler semiconductors
Yubo Zhang, Zirui Dong, Jun Luo
Heusler alloys, renowned for their multifunctionality and capacity for vast elemental customization, are primarily classified into half-Heusler (XYZ) and full-Heusler (X2YZ) struct…