First Principle Study of Cubic SrMO3 Perovskites (M = Ti, Zr, Mo, Rh, Ru)

DOI: 10.4236/jmp.2011.28095   PDF   HTML     7,476 Downloads   14,228 Views   Citations


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.

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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.

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The authors declare no conflicts of interest.


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