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J. Phys. Soc. Jpn. 77 (2008) 023714 (4 pages)  |Previous Article| |Next Article|  |Table of Contents|
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Single-Component Molecular Metals as Multiband π–d Systems

Hitoshi Seo, Shoji Ishibashi1, Yoshinori Okano2, Hayao Kobayashi3, Akiko Kobayashi3, Hidetoshi Fukuyama4, and Kiyoyuki Terakura5

Synchrotron Radiation Research Center, Japan Atomic Energy Agency, SPring-8, Sayo, Hyogo 679-5148
1Research Institute for Computational Sciences, National Institute of Advanced Industrial Science and Technology, Tsukuba, Ibaraki 305-8568
2Institute for Molecular Science, Okazaki, Aichi 444-8585
3Department of Chemistry, College of Humanities and Sciences, Nihon University, Setagaya, Tokyo 156-8550
4Department of Applied Physics, Faculty of Science, Tokyo University of Science, Shinjuku, Tokyo 162-8601
5Japan Advanced Institute of Science and Technology, Nomi, Ishikawa 923-1292

(Received December 19, 2007; Accepted December 25, 2007; Published February 12, 2008)

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 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. ©2008 The Physical Society of Japan

KEYWORDS: single-component molecular metals, molecular conductors, π–d system, Hubbard model, first-principles band calculation, molecular-orbital, magnetism
URL: http://jpsj.ipap.jp/link?JPSJ/77/023714/
DOI: 10.1143/JPSJ.77.023714


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References | Citing Articles (6)

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