AB-INITIO STUDY OF BULK MODULUS AND CHARGE DENSITY OF CUBIC SrMO3 PEROVSKITES (M = Ti, Zr, Mo, Rh, Ru)

摘要

Bulk modulus & charge density of cubic SrMO3 perovskites (M = Ti, Zr, Mo, Rh & Ru) have been investigated systematically using the first principle Density functional calculations. Local density approximation (LDA) method has been used to compute the two quantities for five perovskites. It is found that the calculated bulk modulus for all the transition metal oxides are in good agreement with the available experimental data and with other theoretical results previously reported in the literature. ABINIT computer code is used to carry out all the calculations. Charge density plots for all the five cubic SrMO3 perovskites have been drawn using MATLAB. The maximum and minimum values of charge density along with the corresponding reduced coordinates are reported for all the perovskites.