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First principle study of the magnetism of Sr 2CoMoO 6-δ (δ = 0, 1/2) double perovskites
Institut de Physique et de Chimie des Matériaux de Strasbourg.ORCID iD: 0000-0003-4075-7385
Institut de Physique et de Chimie des Matériaux de Strasbourg.
2006 (English)In: European Physical Journal B: Condensed Matter Physics, ISSN 1434-6028, E-ISSN 1434-6036, Vol. 54, no 4, p. 429-434Article in journal (Refereed) Published
Abstract [en]

We investigate the electronic structure of bulk Sr 2CoMoO 6-δ double perovskites using the ab initio Full Potential Linearized Augmented Plane Wave method in order to study their magnetic properties within the GGA and GGA+U methods. We discuss the relative stability of ferromagnetic (FM) and antiferromagnetic (AFM) orders (i) without and with taking into account the observed tilting of the oxygen octahedra and (ii) by introducing oxygen vacancies. We show that a very good agreement with experimental results - AFM order for δ= 0 and FM order for δ= 1/2 - is obtained only when the tilting of the oxygen tetrahedra is taking into account and when the GGA+U method is used

Place, publisher, year, edition, pages
2006. Vol. 54, no 4, p. 429-434
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Other Physics Topics
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Tillämpad fysik
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URN: urn:nbn:se:ltu:diva-8712DOI: 10.1140/epjb/e2007-00017-7Local ID: 73e83e2d-3ade-4944-95e2-80bd927a7071OAI: oai:DiVA.org:ltu-8712DiVA, id: diva2:981650
Note
Upprättat; 2006; 20151022 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2017-11-24Bibliographically approved

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Etz, Corina

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