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

• Autores: A.M. Reyes, Y. Arredondo, O. Navarro
• Localización: Revista Mexicana de Física, ISSN-e 0035-001X, Vol. 62, Nº. 2, 2016, págs. 160-165
• Idioma: inglés
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• Resumen

  • 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.