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Ab initio Derivation of Low-Energy Model for κ-ET Type Organic Conductors
http://hdl.handle.net/10228/00008754
http://hdl.handle.net/10228/0000875480bf3d5d-2ab9-46dc-9a64-c944b2218ef2
名前 / ファイル | ライセンス | アクション |
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JPSJ.78.083710.pdf (281.6 kB)
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Item type | 学術雑誌論文 = Journal Article(1) | |||||||||||
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公開日 | 2022-03-08 | |||||||||||
資源タイプ | ||||||||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||||
資源タイプ | journal article | |||||||||||
タイトル | ||||||||||||
タイトル | Ab initio Derivation of Low-Energy Model for κ-ET Type Organic Conductors | |||||||||||
言語 | ||||||||||||
言語 | eng | |||||||||||
著者 |
中村, 和磨
× 中村, 和磨
WEKO
20202
× Yoshimoto, Yoshihide× Kosugi, Taichi× Arita, Ryotaro× Imada, Masatoshi |
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抄録 | ||||||||||||
内容記述タイプ | Abstract | |||||||||||
内容記述 | We derive effective Hubbard-type Hamiltonians of κ-(BEDT-TTF) 2 X, using an ab initio downfolding technique, for the first time for organic conductors. They contain dispersions of the highest occupied Wannier-type molecular orbitals with the nearest neighbor transfer t ∼0.067 eV for a metal X =Cu (NCS) 2 and 0.055 eV for a Mott insulator X =Cu 2 (CN) 3, as well as screened Coulomb interactions. It shows unexpected differences from the conventional extended Hückel results, especially much stronger onsite interaction U ∼0.8 eV (U / t ∼12–15) than the Hückel estimates (U /t ∼7–8) as well as an appreciable longer-ranged interaction. Reexamination on physics of this family of materials is required from this realistic basis. | |||||||||||
書誌情報 |
Journal of the Physical Society of Japan 巻 78, 号 8, p. 083710-1-083710-4, 発行日 2009-08-10 |
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出版社 | ||||||||||||
出版者 | 日本物理学会 | |||||||||||
DOI | ||||||||||||
関連タイプ | isVersionOf | |||||||||||
識別子タイプ | DOI | |||||||||||
関連識別子 | https://doi.org/10.1143/JPSJ.78.083710 | |||||||||||
日本十進分類法 | ||||||||||||
主題Scheme | NDC | |||||||||||
主題 | 428 | |||||||||||
NCID | ||||||||||||
収録物識別子タイプ | NCID | |||||||||||
収録物識別子 | AA00704814 | |||||||||||
ISSN | ||||||||||||
収録物識別子タイプ | ISSN | |||||||||||
収録物識別子 | 1347-4073 | |||||||||||
ISSN | ||||||||||||
収録物識別子タイプ | ISSN | |||||||||||
収録物識別子 | 0031-9015 | |||||||||||
著作権関連情報 | ||||||||||||
権利情報 | Copyright (c) 2009 The Physical Society of Japan | |||||||||||
キーワード | ||||||||||||
主題Scheme | Other | |||||||||||
主題 | first-principles calculation | |||||||||||
キーワード | ||||||||||||
主題Scheme | Other | |||||||||||
主題 | effective Hamiltonian | |||||||||||
キーワード | ||||||||||||
主題Scheme | Other | |||||||||||
主題 | downfolding | |||||||||||
キーワード | ||||||||||||
主題Scheme | Other | |||||||||||
主題 | organic conductors | |||||||||||
キーワード | ||||||||||||
主題Scheme | Other | |||||||||||
主題 | κ-(BEDT-TTF)2Cu(NCS)2 | |||||||||||
キーワード | ||||||||||||
主題Scheme | Other | |||||||||||
主題 | κ-(BEDT-TTF)2Cu2(CN)3 | |||||||||||
出版タイプ | ||||||||||||
出版タイプ | AM | |||||||||||
出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||||||||
査読の有無 | ||||||||||||
値 | yes | |||||||||||
研究者情報 | ||||||||||||
https://hyokadb02.jimu.kyutech.ac.jp/html/100000601_ja.html | ||||||||||||
連携ID | ||||||||||||
10170 | ||||||||||||
資料タイプ | ||||||||||||
内容記述タイプ | Other | |||||||||||
内容記述 | Journal Article | |||||||||||
著者所属 | ||||||||||||
Department of Applied Physics, University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656, CREST, JST, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656 | ||||||||||||
著者所属 | ||||||||||||
Institute for Solid State Physics, University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581 | ||||||||||||
著者所属 | ||||||||||||
Department of Physics, University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-0033 | ||||||||||||
著者所属 | ||||||||||||
Department of Applied Physics, University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656, CREST, JST, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656 | ||||||||||||
著者所属 | ||||||||||||
Department of Applied Physics, University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656, CREST, JST, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656 |