Single-Component Molecular Metals as Multiband π-d Systems(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
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概要
- 論文の詳細を見る
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.
- 社団法人日本物理学会の論文
- 2008-02-15
著者
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SEO Hitoshi
Synchrotron Radiation Research Center, Japan Atomic Energy Agency, SPring-8
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OKANO Yoshinori
Institute for Molecular Science, and CREST, Japan Science and Technology Agency
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KOBAYASHI Akiko
Department of Humanities and Sciences, Nihon University
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KOBAYASHI Hayao
Department of Humanities and Sciences, Nihon University
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FUKUYAMA Hidetoshi
Department of Applied Physics, Tokyo University of Science
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Fujiwara H
Department Of Chemistry Graduate School Of Science Osaka Prefecture University And Crest Jst
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Kobayashi A
Department Of Humanities And Sciences Nihon University
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Seo Hitoshi
Synchrotron Radiation Research Center Japan Atomic Energy Agency
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Kuroda H
Institute For Solid State Physics University Of Tokyo
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ISHIBASHI Shoji
Research Institute for Computational Sciences, National Institute of Advanced Industrial Science and
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TERAKURA Kiyoyuki
Japan Advanced Institute of Science and Technology
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Kobayashi Akiko
Research Centre For Spectrochemistry Graduate School Of Science University Of Tokyo:department Of Ch
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Fukuyama Hidetoshi
Department Of Chemistry Graduate School Of Science Osaka Prefecture University And Crest Jst
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Fujiwara Hideki
Department Of Organic And Polymeric Materials Faculty Of Engineering Tokyo Institute Of Technology
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Okano Yoshinori
Institute For Molecular Science
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Okano Yoshinori
Institute For Molecular Science And Crest Jst
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Terakura Kiyoyuki
Research Center For Integrated Science Japan Advanced Institute Of Science And Technology:creative R
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Kurai Hiroyuki
Department Of Organic And Polymeric Materials Tokyo Institute Of Technology
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Kobayashi Akiko
Department Of Cardiology Tokyo Women's Medical University
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Fujiwara Hideki
Department Of Chemistry Graduate School Of Science Osaka Prefecture University And Crest Jst
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Fukuyama Hidetoshi
Department Of Applied Physics Faculty Of Science Tokyo University Of Science
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Kobayashi H
Department Of Chemistry College Of Humanities And Sciences Nihon University
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Kobayashi Hayao
Department Of Chemistry Faculty Of Science Toho University
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Kobayashi H
Department Of Chemistry And Materials Technology Kyoto Institute Of Technology
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Kobayashi Akiko
Department Of Chemistry College Of Humanities And Sciences Nihon University
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Kobayashi Hayao
Crest-jst:department Of Chemistry College Of Humanities And Sciences Nihon University:institute For
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Ishibashi Shoji
Research Institute For Computational Sciences (rics) National Institute Of Advanced Industrial Scien
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Kobayashi H
Institute For Molecular Science
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Fukuyama Hidetoshi
Department Of Chemistry Graduate School Of Science Osaka Prefecture University
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Kobayashi Hayao
Institute For Molecular Science And Crest Jst
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Ishibashi Shoji
Research Institute For Computational Sciences National Institute Of Advanced Industrial Science And
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Kobayashi A
Research Centre For Spectrochemistry The University Of Tokyo
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Kobayashi Akiko
Department Of Biopharmaceutics Meiji Pharmaceutical University
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Kobayashi Akiko
Research Centre For Spectrochemistry Graduate School Of Science The University Of Tokyo
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Terakura Kiyoyuki
Japan Advanced Inst. Sci. And Technol.(jaist) Ishikawa Jpn
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Ishibashi Shoji
National Inst. Advanced Industrial Sci. And Technol.(aist) Ibaraki Jpn
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Fukuyama Hidetoshi
Department of Applied Physics and Research Institute for Science and Technology, Tokyo University of Science, Shinjuku, Tokyo 162-8601, Japan
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