Band Profile Comparison of the Cubic Perovskites CaCoO3 and SrCoO3
Structural geometries, electronic band structures, spin densities, and magnetic properties of the cubic perovskites CaCoO3 and SrCoO3 are studied using the highly accurate spin-polarized density functional theory. It is found that the structural parameters and geometry of SrCoO3 are consistent with experimental results. Careful analysis of the band profiles reveals that the overall electronic band structure of CaCoO3 is similar to the electronic band structure of SrCoO3, with a small difference in details. The total and partial densities of states show that CaCoO3 and SrCoO3 compounds are ferromagnetic metals. The calculated magnetic moments of these compounds also reveal that they are ferromagnets. Furthermore, the comparison of the calculated magnetic moments for Co and SrCoO3 is consistent with experimental results, confirming the validity of our theoretical results. On the basis of the presented electronic structure and magnetic properties, it is expected that CaCoO3 is also a colossal magnetoresistive material like SrCoO3.
KeywordsCMR ferromagnetic metals magnetic perovskites crystal field splitting
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- 15.W. Kohn and L.S. Sham, Phys. Rev. A 140, 1133 (1965).Google Scholar
- 18.P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2K: An Augmented Plane Wave + Local Orbital Program for Calculating Crystal Properties (Wien, Austria: Techn Universitat, 2001).Google Scholar
- 27.S. Sugano, Y. Tanabe, and H. Kamimura, Multiplets of Transition-Metal Ions in Crystals, first ed. (New York: Academic Press, 1970), p. 70.Google Scholar