<i>Ab-Initio</i> Structural Study of SrMoO₃ Perovskite

Abstract

The equilibrium crystal structure parameter and bulk modulus of the SrMoO 3 perovskite has been calculated with ab-initio method based on density functional theory (DFT) using both local density approximation (LDA) and generalized gradient approximation (GGA). The corresponding total free energy along with its various components for SrMoO 3 was obtained. The lattice parameter and bulk modulus calculated for SrMoO 3 within LDA are 3.99 A and 143.025 GPa respectively whereas within GGA are 4.04 A and 146.14 GPa respectively, both agree well with the available experimental data. The total energy calculated within LDA and GGA is almost the same however lower results are obtained for GGA. All calculations have been carried out using ABINIT computer code.