Ab-initio Investigation of Elastic Properties of Monoclinic ZnAs2 Crystal

Abstract

Elastic properties of monoclinic ZnAs2 crystal are studied under the PBEsol scheme using the CRYSTAL Program. Independent elastic stiffness coefficients have been computed. Various elastic properties, such as shear modulus, bulk modulus, Young’s modulus and Poisson’s ratio have been analyzed. The directional dependence of the computed Young’s modulus and linear compressibility is studied using ELATE software. Our investigation reveals the finite elastic anisotropy of the monoclinic ZnAs2 crystal.