Ab initio derivation of low-energy model for κ-ET type organic conductors

Kazuma Nakamura, Yoshihide Yoshimoto, Taichi Kosugi, Ryotaro Arita, Masatoshi Imada

研究成果: Article査読

139 被引用数 (Scopus)

抄録

We derive effective Hubbard-type Hamiltonians of κ-(BEDT-TTF) 2X, 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 ∼ 0:8eV (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.

本文言語English
論文番号083710
ジャーナルjournal of the physical society of japan
78
8
DOI
出版ステータスPublished - 2009 8
外部発表はい

ASJC Scopus subject areas

  • 物理学および天文学(全般)

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