Variation of the physical properties of four transition metal oxides SrTMO3 (TM = Rh, Ti, Mo, Zr) under pressure: An ab initio study

Abstract

Using first principles calculations, we have studied the structural and elastic properties of SrTMO3 (TM = Rh, Ti, Mo, Zr) under pressure by the plane wave pseudopotential method based on the density functional theory (DFT) within the generalized gradient approximation (GGA). The optical properties have been investigated under zero pressure. It is observed that the calculated lattice parameters are in good agreement with the available experimental result and previous theoretical results.