Correlated electrons in Fe-As compounds: a quantum chemical perspective

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dc.creatorHozoi, L.
dc.creatorFulde, P.
dc.date2009-01-12
dc.date.accessioned2026-07-07T12:58:23Z
dc.date.available2026-07-07T12:58:23Z
dc.descriptionState-of-the-art quantum chemical methods are applied to the study of the multiorbital correlated electronic structure of a Fe-As compound, the recently discovered LiFeAs. Our calculations predict a high-spin, S=2, ground-state configuration for the Fe ions, which shows that the on-site Coulomb interactions are substantial. Also, orbital degeneracy in the (xz,yz) sector and a three-quarter filling of these levels suggest the presence of strong fluctuations and are compatible with a low metallic conductivity in the normal state. The lowest electron-removal states have As 4p character, in analogy to the ligand hole states in p-type cuprate superconductors.
dc.identifierhttps://arxiv.org/abs/0901.1594
dc.identifierhttp://arxiv.org/abs/0901.1594
dc.identifierPhys. Rev. Lett. 102, 136405 (2009).
dc.identifierdoi:10.1103/PhysRevLett.102.136405
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/225227
dc.subjectStrongly Correlated Electrons
dc.subjectMaterials Science
dc.titleCorrelated electrons in Fe-As compounds: a quantum chemical perspective
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