The Structural, Elastic, Electronic and Optical Properties of Cubic Perovskite SrVOsub3/sub Compound: An Ab Initio Study

摘要

The structural, elastic, electronic and optical properties of cubic SrVOsub3/sub perovskite have been investigated using the first principles pseudo-potential plane-wave (PP-PW) method based on the density functional theory (DFT), within the generalized gradient approximation (GGA). The calculated lattice parameters are in good agreement with the previous experimental and theoretical results. Using the energy-strain method, we obtained three independent elastic constants (C sub11/sub, C sub12/sub and C sub44/sub) and various elasticity parameters such as bulk modulus, Shear modulus, Young’s modulus, B/G, Poisson’s ratio and anisotropy factor. Our calculated results of elastic constants satisfy the structural stability criterion and the ductile/brittle of SrVO sub3/sub is predicted by Pugh’s criterion. The electronic band structure reveals metallic conductivity. Finally, the optical properties (reflectivity, dielectric function, refractive index, absorption spectrum, conductivity and energy loss spectrum) have been calculated and discussed.