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Ab initio study of disorder effects on the electronic and magnetic structure of Sr2FeMoO6

Saha-Dasgupta, T and Sarma, DD (2001) Ab initio study of disorder effects on the electronic and magnetic structure of Sr2FeMoO6. In: Physical Review B: Condensed Matter, 64 (6).

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Official URL: http://prb.aps.org/abstract/PRB/v64/i6/e064408


We have investigated the electronic structure of ordered and disordered Sr2FeMoO6 using ab initio bandstructure methods. The effect of disorder was simulated within supercell calculations to realize several configurations with mis-site disorders. It is found that such disorder effects destroy the half-metallic ferromagnetic state of the ordered compound. It also leads to a substantial reduction of the magnetic moments at the Fe sites in the disordered configurations. Most interestingly, it is found for the disordered configurations that the magnetic coupling within the Fe sublattice as well as that within the Mo sublattice always remain ferromagnetic, while the two sublattices couple antiferromagnetically, in close analogy to the magnetic structure of the ordered compound, but,in contrast to recent suggestions.

Item Type: Journal Article
Publication: Physical Review B: Condensed Matter
Publisher: The American Physical Society
Additional Information: Copyright of this article belongs to The American Physical Society.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 02 Aug 2011 09:45
Last Modified: 02 Aug 2011 09:45
URI: http://eprints.iisc.ac.in/id/eprint/39302

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