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dc.contributor.authorWang, Hao
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-02T09:14:21Z
dc.date.available2015-08-02T09:14:21Z
dc.date.issued2010-09-27
dc.identifier.citationWang, H., & Schwingenschlögl, U. (2010). The importance of the on-site electron–electron interaction for the magnetic coupling in the zigzag spin-chain compound In2VO5. Journal of Physics: Condensed Matter, 22(41), 416002. doi:10.1088/0953-8984/22/41/416002
dc.identifier.issn09538984
dc.identifier.pmid21386604
dc.identifier.doi10.1088/0953-8984/22/41/416002
dc.identifier.urihttp://hdl.handle.net/10754/561566
dc.description.abstractWe present first-principles electronic structure calculations for the zigzag spin-chain compound In2VO5 using the generalized gradient approximation both with and without inclusion of an on-site Coulomb interaction. It has been proposed that In2VO5 is characterized by itinerant V 3d electrons at high temperature and localized electrons at low temperature. Consequently, it is to be expected that electronic correlations play an important role for the magnetic transition from ferromagnetic to antiferromagnetic exchange around 120 K. In this context, we study the electronic and magnetic properties of a set of possible spin configurations. Our calculations show that inclusion of an on-site Coulomb interaction in fact changes the ground state from ferromagnetic to antiferromagnetic. © 2010 IOP Publishing Ltd.
dc.publisherIOP Publishing
dc.titleThe importance of the on-site electron-electron interaction for the magnetic coupling in the zigzag spin-chain compound In2VO5
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalJournal of Physics: Condensed Matter
kaust.personWang, Hao
kaust.personSchwingenschlögl, Udo
dc.date.published-online2010-09-27
dc.date.published-print2010-10-20


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