Ab initio Derivation of Low-Energy Model for $\kappa$-ET Type Organic Conductors
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概要
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We derive effective Hubbard-type Hamiltonians of $\kappa$-(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 $t \sim 0.067$ eV for a metal $X=\text{Cu(NCS)$_{2}$}$ and 0.055 eV for a Mott insulator $X=\text{Cu$_{2}$(CN)$_{3}$}$, as well as screened Coulomb interactions. It shows unexpected differences from the conventional extended Hückel results, especially much stronger onsite interaction $U \sim 0.8$ eV ($U/t \sim 12--15$) than the Hückel estimates ($U/t \sim 7--8$) as well as an appreciable longer-ranged interaction. Reexamination on physics of this family of materials is required from this realistic basis.
- Physical Society of Japanの論文
- 2009-08-15
著者
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Arita Ryotaro
Department Of Applied Physics University Of Tokyo:crest Jst
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Nakamura Kazuma
Department Of Applied Physics University Of Tokyo
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Imada Masatoshi
Department Of Applied Physics University Of Tokyo
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YOSHIMOTO Yoshihide
Institute for Solid State Physics, University of Tokyo
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Arita Ryotaro
Department of Applied Physics, University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656
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Kosugi Taichi
Department of Physics, University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-0033
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Yoshimoto Yoshihide
Institute for Solid State Physics, University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581
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Nakamura Kazuma
Department of Applied Physics, University of Tokyo, 7-3-1 Hongo, Bunkyo, Tokyo 113-8656
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