First principles study of the effects of disorder in the Sr$_2$FeMoO$_6$ perovskite

Authors

  • A.M. Re
  • es.
  • Y. Arredondo
  • O. Navarro

Keywords:

Double perovskite, cationic disorder, electronic correlation, half-metal compound

Abstract

First principles calculations were done in the double perovskite $\textrm{Sr}_2\textrm{FeMoO}_6$ 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 shown. We found that disorder breaks down the half-metallic ferromagnetic behavior. We also calculated a magnetic saturation decrease from 4.0$\mu_B$ per formula unit to 2.22$\mu_B$ in accord with neutron magnetic scattering experiments.

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Published

2016-01-01

How to Cite

[1]
A. Re, es., Y. Arredondo, and O. Navarro, “First principles study of the effects of disorder in the Sr$_2$FeMoO$_6$ perovskite”, Rev. Mex. Fís., vol. 62, no. 2 Mar-Apr, pp. 160–0, Jan. 2016.

Issue

Vol. 62 No. 2 Mar-Apr (2016): Revista Mexicana de Física.

Section

Articles

License

Authors retain copyright and grant the Revista Mexicana de Física right of first publication with the work simultaneously licensed under a CC BY-NC-ND 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.