Structural, Electronic, Mechanical and Thermal Properties of CoVZ (Z= Si, Ge, Sn, Pb) half-Heusler Compounds

Abstract

Half-Heusler compounds pose unusual behavior because of their variable band gap and as well as both metallic and semi-metallic nature. These compounds can be used in different applications on the basis of band gap tenability. We have discussed the structural, electronic, elastic and magnetic properties of CoVZ (Z = Pb, Si, Sn, Ge) by using WIEN2k simulation code based on density functional theory (DFT). We have optimized the all possible structural configuration of each compound and considered which optimized with lowest energy and lowest equilibrium volume. For determination of electronic exchange correlation energy the generalized gradient approximation (GGA) is used in both platforms. We have also obtained the individual elastic constants, shear modulus, Young's moduli, B/G ratio and Poisson's ratio, which shows that these compounds are ductile except CoVGe shows little ductility. Debye temperatures are calculated by compression wave velocity, shear wave velocity and with their average value.