First Principle Calculation of Bulk Electronic Properties Of Cubic SrMO_3 Perovskites (M = Ti, Zr)

摘要

For cubic SrMO_3 perovskites (M = Ti & Zr) lattice parameter and bulk modulus have been computed using the first principle approach within Density functional theory. By local density approximation (LDA) method, the results have been calculated. It is found that the calculated lattice parameter and bulk modulus for all transition metal oxides are in good agreement with the available experimental data. All these calculations have been carried out using ABINIT computer code.