Author(s)

Avinash Daga, Smita Sharma, K. S. Sharma

.

Lattice parameter and corresponding total free energy have been computed for cubic SrMO₃ 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.

Ab-initio Method, Perovskite, LDA Approximation, ABINIT

A. Daga, S. Sharma and K. Sharma, "First Principle Study of Cubic SrMO₃ Perovskites (M = Ti, Zr, Mo, Rh, Ru)," Journal of Modern Physics, Vol. 2 No. 8, 2011, pp. 812-816. doi: 10.4236/jmp.2011.28095.