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Revista mexicana de física
Print version ISSN 0035-001X
Abstract
REYES, A.M.; ARREDONDO, Y. and NAVARRO, O.. First principles study of the effects of disorder in the Sr2FeMoO6 perovskite. Rev. mex. fis. [online]. 2016, vol.62, n.2, pp.160-163. ISSN 0035-001X.
First principles calculations were done in the double perovskite Sr2FeMoO6 regarding the effects of cationic disorder and electronic correlation in the ground-state properties such as spin polarization and magnetic saturation. We used the Generalized Gradient Approximation (GGA) method including a U Hubbard term. Results with 25% of disorder, where Fe-O-Fe and Mo-O-Mo configurations frequently occur, are shown. We found that disorder breaks down the half-metallic ferromagnetic behavior. We also calculated a magnetic saturation decrease from 4.0jtB per formula unit to 2.22jtB in accord with neutron magnetic scattering experiments.
Keywords : Double perovskite; cationic disorder; electronic correlation; half-metal compound.