Single-Component Molecular Metals as Multiband π-d Systems

Details Single-Component Molecular Metals as Multiband π-d Systems Single-Component Molecular Metals as Multiband π-d Systems

2008-02-18

arxiv.org/abs/0802.2420v1

J. Phys. Soc. Jpn. Vol. 77 No. 2, February, 2008, 023714 (4 pages)

Physics

Condensed Matter

Strongly Correlated Electrons

5 pages, 4 figures; for full color figures, see J. Phys. Soc. Jpn. published version

Scientific paper

10.1143/JPSJ.77.023714

Electronic 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 \pi-character orbital for each of the two tmdt ligands, and, a pd\pi-orbital for M = Ni or a pd\sigma-orbital for M = Au centered on the metal site; this indicates that these materials can be considered as novel multiband \pi-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.

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