Lattice parameter and corresponding total free energy have been computed for cubic SrMO 3 perovskites (M = Ti, Zr, Mo, Rh, Ru) using the first principle approach within Density functional theory. The results have been calculated using local density approximation (LDA) method. It is found that the calculated lattice parameter for all transition metal oxides are in good agreement with the available experimental data. The total free energy corresponding to this lattice constant has been calculated along with different components of the total free energy. All these calculations have been carried out using ABINIT computer code.

We have performed ab-initio investigation of SrTiO 3 with cubic structure, and have computed its structural and electronic properties. The calculations are performed using a plane wave expansion within the local density approximation and the pseudopotential approximation. Results are given for the lattice constant, bulk modulus and charge density. The lattice parameter and bulk modulus calculated for SrTiO 3 within LDA are 3.908 Å and 184.6832 GPa respectively. It is found that the calculated lattice parameter and bulk modulus are in good agreement with the available experimental data. The charge density plots show higher accumulation of charge around the boundary and corners. All these calculations have been carried out using ABINIT computer code.

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The equilibrium crystal structure parameter and bulk modulus of the SrMoO₃ perovskite has been calculated with <i>ab-initio</i> 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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