Density functional analysis of the simultaneous charge/spin order and the associated Cu-Fe intersite charge transfer in LaCu3Fe4O12

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dc.creatorLee, Changhoon
dc.creatorKan, Erjun
dc.creatorWhangbo, Myung-Hwan
dc.date2009-04-30
dc.date.accessioned2026-07-07T13:10:32Z
dc.date.available2026-07-07T13:10:32Z
dc.descriptionLaCu3Fe4O12 undergoes a phase transition at 393 K involving the spin order (SO) of the Fe sites and the charge order (CO) resulting in Cu-Fe intersite charge transfer. On the basis of density functional calculations, we show that this simultaneous CO/SO phenomenon is a consequence of two electronic effects, namely, the competition between the Fe-Fe and Fe-Cu antiferromagnetic spin exchange and the dependence of the width of the Fe d-block bands on the SO of the Fe atoms.
dc.description15 pages, 4 figures, 2 tables
dc.identifierhttps://arxiv.org/abs/0904.4809
dc.identifierhttp://arxiv.org/abs/0904.4809
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/229037
dc.subjectMaterials Science
dc.subjectStrongly Correlated Electrons
dc.titleDensity functional analysis of the simultaneous charge/spin order and the associated Cu-Fe intersite charge transfer in LaCu3Fe4O12
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