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Ab-Initio Structural Study of SrMoO3 Perovskite

DOI: 10.4236/jmp.2012.312238, PP. 1891-1894

Keywords: Perovskite, DFT, LDA, GGA, ABINIT

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Abstract:

The equilibrium crystal structure parameter and bulk modulus of the SrMoO3 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 SrMoO3 was obtained. The lattice parameter and bulk modulus calculated for SrMoO3 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.

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