A FIRST PRINCIPLE CALCULATING OF THE STRUCTURAL, MECHANICAL AND ELECTRONIC PROPERTIES OF HfIrX (X=As and Bi) Half-Heusler alloys

ABSTRACT

The Electronic, structural and mechanical properties of HflrX (x = As and Bi) were studies using the first principle calculations with different exchange functional. The density functional theory was employed which was built into the QUANTUM ESPRESCO codes to carryout the calculations in this study. The results from this study were compared with experimental results and other works