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 4.0jt_B per formula unit to 2.22jt_B in accord with neutron magnetic scattering experiments.

Keywords : Double perovskite; cationic disorder; electronic correlation; half-metal compound.