First Principles calculation of Half metallic proprieties of QCrAs (Q=Hf, Ti and Zr)

Abstract

The structural, electrical, magnetic, mechanical, and thermodynamic properties of some novel half-Heusler alloys QCrAs(Q=Hf, Ti and Zr) are investigated using first principles calculations. The results show that the three half Heusler alloys are half metals and they can find application in spintronics industries. They possess magnetic moment of 3\mu_B. The mechanical properties shows that they are mechanically stable. The B/G ratio of the three half-Heusler alloys show that they are ductile in nature and the Poisson’s ratio reveal that the plasticity of TiCrAs and ZrCrAs are higher than that of HfCrAs. The Debye temperature and average sound velocity of ZrCrAs is observed to be higher than the other two alloys. This implies that the thermal conductivity of ZrCrAs is the highest.