Single-Component Molecular Metals as Multiband π-d Systems

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dc.creatorSeo, Hitoshi
dc.creatorIshibashi, Shoji
dc.creatorOkano, Yoshinori
dc.creatorKobayashi, Hayao
dc.creatorKobayashi, Akiko
dc.creatorFukuyama, Hidetoshi
dc.creatorTerakura, Kiyoyuki
dc.date2008-02-18
dc.date.accessioned2026-07-07T09:21:30Z
dc.date.available2026-07-07T09:21:30Z
dc.descriptionElectronic states of single-component molecular metals M(tmdt)2 (M = Ni, Au) are studied theoretically. We construct an effective three-band Hubbard model for each material by numerical fitting to first-principles band calculations, while referring to molecular orbital calculations for the isolated molecules. The model consists of two kinds of base orbital for each molecule with hybridization between them, i.e., a π-character orbital for each of the two tmdt ligands, and, a pdπ-orbital for M = Ni or a pdσ-orbital for M = Au centered on the metal site; this indicates that these materials can be considered as novel multiband π-d systems. We find that both orbitals contribute to realize the metallic character in Ni(tmdt)2. The origin of the antiferromagnetic transition observed in Au(tmdt)2 is also discussed based on this model.
dc.description5 pages, 4 figures; for full color figures, see J. Phys. Soc. Jpn. published version
dc.identifierhttps://arxiv.org/abs/0802.2420
dc.identifierhttp://arxiv.org/abs/0802.2420
dc.identifierJ. Phys. Soc. Jpn. Vol. 77 No. 2, February, 2008, 023714 (4 pages)
dc.identifierdoi:10.1143/JPSJ.77.023714
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/155043
dc.subjectStrongly Correlated Electrons
dc.subjectMaterials Science
dc.titleSingle-Component Molecular Metals as Multiband π-d Systems
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