Sarhani Mohammed Elsaid

Insights into neutral vacancies and antisite defects and their defect engineering in TiIrSb half-Heusler alloy: first-principles electronic and optical effects

Using first-principles density functional theory calculations, we systematically investigate the thermodynamic stability, defect energetics, and associated structural, electronic, magnetic, and optical properties of neutral native point defects in the half-Heusler (HH) alloy TiIrSb. The chemical-potential phase diagram...