Journal of Modern Physics

Volume 2, Issue 8 (August 2011)

ISSN Print: 2153-1196   ISSN Online: 2153-120X

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

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DOI: 10.4236/jmp.2011.28095    8,333 Downloads   15,883 Views  Citations

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ABSTRACT

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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