Ab initio derivation of low-energy model for iron-based superconductors LaFeAsO and LaFePO

Kazuma Nakamura, Ryotaro Arita, Masatoshi Imada

研究成果: Article査読

117 被引用数 (Scopus)

抄録

Effective Hamiltonians for LaFeAsO and LaFePO are derived from the downfolding scheme based on first-principles calculations and provide insights for newly discovered superconductors in the family of LnFeAsO 1-xFx, Ln = La, Ce, Pr, Nd, Sm, and Gd. Extended Hubbard Hamiltonians for five maximally localized Wannier orbitals per Fe are constructed dominantly from five-fold degenerate iron-3d bands. They contain parameters for effective Coulomb and exchange interactions screened by the polarization of other electrons away from the Fermi level. The onsite Coulomb interaction estimated as 2.2 - 3.3 eV is compared with the transfer integrals between the nearest-neighbor Fe-3d Wannier orbitals, 0.2 -0.3 eV, indicating moderately strong electron correlation. The Hund's rule coupling is found to be 0.3- 0.6 eV. The derived model offers a firm basis for further studies on physics of this family of materials. The effective models for As and P compounds turn out to have very similar screened interactions with slightly narrower bandwidth for the As compound.

本文言語English
論文番号093711
ジャーナルjournal of the physical society of japan
77
9
DOI
出版ステータスPublished - 2008 9
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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