Electronic structure and x-ray magnetic circular dichroism of Sr2FeMoO6: Ab initio calculations
2007 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 75, no 22Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2007. Vol. 75, no 22
double-perovskite sr2femoo6, sum-rule, fe
IdentifiersURN: urn:nbn:se:kth:diva-16736DOI: 10.1103/PhysRevB.75.220404ISI: 000247624800007ScopusID: 2-s2.0-34347390706OAI: oai:DiVA.org:kth-16736DiVA: diva2:334779
QC 201005252010-08-052010-08-05Bibliographically approved