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Electronic structure and x-ray magnetic circular dichroism of Sr2FeMoO6: Ab initio calculations
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.ORCID-id: 0000-0001-7788-6127
2007 (engelsk)Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 75, nr 22Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Theoretical investigations of the electronic structure, x-ray absorption, and x-ray magnetic circular dichroism (XMCD) at the Fe L-2,L-3 and Mo L-2,L-3 edges of Sr2FeMoO6 are carried out by means of the generalized gradient approximation. The magnetic coupling between Fe and Mo is found to be antiparallel, which gives direct confirmation of ferrimagnetic ordering and settles controversies existing between the earlier experimental reports. This is also confirmed by our good agreement of the Mo L-2,L-3 edges with experiment. Using our theoretical spectra, we recalculate the spin and orbital magnetic moments by means of the XMCD sum rules and compare the results with a direct self-consistent calculation and experiment.

sted, utgiver, år, opplag, sider
2007. Vol. 75, nr 22
Emneord [en]
double-perovskite sr2femoo6, sum-rule, fe
Identifikatorer
URN: urn:nbn:se:kth:diva-16736DOI: 10.1103/PhysRevB.75.220404ISI: 000247624800007Scopus ID: 2-s2.0-34347390706OAI: oai:DiVA.org:kth-16736DiVA, id: diva2:334779
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QC 20100525Tilgjengelig fra: 2010-08-05 Laget: 2010-08-05 Sist oppdatert: 2017-12-12bibliografisk kontrollert

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