Investigación

 

First principles study of the effects of disorder in the Sr₂FeMoO₆ perovskite

 

A.M. Reyes^a,b, Y. Arredondo^c and O. Navarro^a

 

^a Unidad Morelia, Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, Antigua carretera a Pátzcuaro No. 8701, Col. Ex Hacienda de San José de la Huerta, 58190, Morelia, Michoacán, México.

^b Facultad de Ciencias Físico Matemáticas, Universidad Michoacana de San Nicolás de Hidalgo, Av. Francisco J. Múgica S/N, Ciudad Universitaria, Morelia, Michoacán, México. e-mail: reyesabdul@iim.unam.mx

^c Escuela Nacional de Estudios Superiores, Unidad Morelia, Universidad Nacional Autónoma de México, Antigua carretera a Pátzcuaro No. 8701, Col. Ex Hacienda de San José de la Huerta, 58190 Morelia, Michoacán, México.

 

Received 9 October 2015;
accepted 4 January 2016

 

Abstract

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.

PACS: 71.15.-m; 71.20.-b; 72.25.Ba; 85.75.-d

 

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Acknowledgments

This work was partially supported by projects PAPIIT-IN100313 (O.N.) and PAPIIT-IA104915 (Y.A.) from Universidad Nacional Autónoma de México. A.M.R. is grateful to CONACyT for the fellowship. The SFMO structures were generated with Kokalj's XCRYSDEN package (http://www.xcrysden.org/).

 

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