JMP  Vol.3 No.12 , December 2012
Ab-Initio Structural Study of SrMoO3 Perovskite
The equilibrium crystal structure parameter and bulk modulus of the SrMoO3 perovskite has been calculated with ab-initio method based on density functional theory (DFT) using both local density approximation (LDA) and generalized gradient approximation (GGA). The corresponding total free energy along with its various components for SrMoO3 was obtained. The lattice parameter and bulk modulus calculated for SrMoO3 within LDA are 3.99 A and 143.025 GPa respectively whereas within GGA are 4.04 A and 146.14 GPa respectively, both agree well with the available experimental data. The total energy calculated within LDA and GGA is almost the same however lower results are obtained for GGA. All calculations have been carried out using ABINIT computer code.

Cite this paper
A. Daga and S. Sharma, "Ab-Initio Structural Study of SrMoO3 Perovskite," Journal of Modern Physics, Vol. 3 No. 12, 2012, pp. 1891-1894. doi: 10.4236/jmp.2012.312238.
[1]   Y. Maeno, H. Hashimoto, K. Yoshida, S. Nishizaki, T. Fujita, J. G. Bednorz and F. Lichtenberg, “Superconductivity in a Layered Perovskite without Copper,” Nature, Vol. 372, 1994, pp. 532-534. doi:10.1038/372532a0

[2]   T. Takimoto, T. Hotta, T. Maehira and K. Ueda, “Spin-Fluctuation-Induced Superconductivity Controlled by Orbital Fluctuation,” Journal of Physics Condensed Matter, Vol. 14, No. 2, 2002, p. L369.

[3]   Y. S. Lee, J. S. Lee, K. W. Kim, T. W. Noh, J. Yu, Y. Bang, M. K. Lee and C. B. Eom, “Pseudogap Formation in Four-Layer BaRuO3 and Its Electrodynamic Response Changes,” Physical Review B, Vol. 64, No. 16, 2001, Article ID: 165109. doi:10.1103/PhysRevB.64.165109

[4]   J. S. Lee, Y. S. Lee, K. W. Kim, T. W. Noh, K. Char, J. Park, S. J. Oh, J. H. Park, C. B. Eom, T. Takeda and R. Kanno, “Optical Investigation of the Electronic Structures of Y2Ru2O7, CaRuO3, SrRuO3, and Bi2Ru2O7,” Physical Review B, Vol. 64, No. 24, 2001, Article ID: 245107. doi:10.1103/PhysRevB.64.245107

[5]   T. Katsufuji, H. Y. Hwang and S. W. Cheong, “Anomalous Magneto Transport Properties of R2Mo2O7 near the Magnetic Phase Boundary,” Physical Review Letters, Vol. 84, No. 9, 2000, pp. 1998-2001. doi:10.1103/PhysRevLett.84.1998

[6]   A. Daga, S. Sharma and K. S. 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

[7]   E. Mete, R. Shaltaf and S. Ellialt?oglu, “Electronic & Structural Properties of a 4-d perovskite: Cubic Phase of SrZrO3,” Physical Review B, Vol. 68, No. 3, 2003, Article ID: 035119. doi:10.1103/PhysRevB.68.035119