Resumen de First principles study of the effects of disorder in the Sr_(2)FeMoO_(6) perovskite

A.M. Reyes, Y. Arredondo, O. Navarro

• First principles calculations were done in the double perovskite Sr_(2)FeMoO_(6) 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 showm. We found that disorder breaks fown the falf-metallic ferromagnetic behavior. We also calculated a magnetic saturation decrease from 4.0 _("micro"B) per formula unit to 2.22_("micro"B) in accord with neutron magnetic scattering experiments.