A FIRST PRINCIPLE CALCULATION OF THE STRUCTURAL, MECHANICAL AND ELECTRONIC PROPERTIES OF TiIrX (X = As, Sb) HALF HEUSLER ALLOYS.

ABSTRACT

I apply first – principles theory to study the electronic and magnetic properties of TiIrX (X = As, Sb) half Heusler stable compounds with different exchange functional. The density functional theory was employed which was built into the QUANTUM ESPERESSO codes to carry out the calculations in this study. The result from this study was compared with experimental results and other works.