First-Principles Study: Some Physical Properties of Half-Heusler Alloys XCrBi (X = Hf, Ti and Zr)

Abstract

The structural, electronic, and elastic properties and HfCrBi, TiCrBi and ZrCrBi alloys formed in the Half-Heusler Structure are studied using ab-initio density–functional theory. The equilibrium lattice constant and the elastic parameters were calculated. The computed elastic results prove that the alloys were mechanically stable. The Half-Heusler alloys TiCrBi and ZrCrBi studied are found to possess half-metallic character except for HfCrBi, showing metallic behavior in both spin-down and spin-up channels. All Half-Heusler alloys are mechanically and thermodynamically stable.