Ab initio study of the electronic structure of Sr2FeMoO 6 double perovskites presenting oxygen vacancies or/and antisite imperfections

Materials Science and Engineering: B

Volumn 126, Issue 2-3, 2006, Pages 133-138

  Stoeffler, Daniel ^a   Colis, Silviu ^a  

^a INSTITUT DE PHYSIQUE ET CHIMIE DES MATÉRIAUX DE STRASBOURG   (France)

Author keywords

Antisite imperfections; FLAPW; Magnetic oxide; Magnetoresistance

Indexed keywords

IRON; MAGNETORESISTANCE; OXYGEN; PEROVSKITE;

ANTISITE IMPERFECTIONS; FLAPW; FULL POTENTIAL LINEARIZED AUGMENTED PLANE WAVE (FLAPW); MAGNETIC OXIDE;

ELECTRONIC STRUCTURE;

EID: 30344459434     PISSN: 09215107     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.mseb.2005.09.036     Document Type: Article

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14. The central X site (1/2,1/2,1/2) has only X O X bonds, the xy plane metallic neighbor (0,0,1/2) has four X O X and two X O Y bonds, and the z direction neighbor (1/2,1/2,0) has two X O X and four X O Y bonds; only the (0,0,0) atom keeps six X O Y bonds with its neighbors.
15. For this calculation, we take M tot = 3 × (8.00/2 ) μ B for the perfect situation.
16. For this calculation, we take M tot = 8.00/2 μ B for the perfect situation.
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