Umer Sherefedin Yasin

First-Principles calculations to investigate structural, mechanical, electronic, optical and thermoelectric properties of RuNbAs and RuNbSb Half-Heusler alloys

This study presents a first-principles investigation of the structural, thermodynamic, mechanical, electronic, optical and thermoelectric properties of RuNbZ (Z = As, Sb) half-Heusler (HH) alloys using density functional theory (DFT). Structural optimization, negative formation e...