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

113 引用 (Scopus)

抜粋

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.

元の言語English
記事番号093711
ジャーナルjournal of the physical society of japan
77
発行部数9
DOI
出版物ステータスPublished - 2008 9 1
外部発表Yes

ASJC Scopus subject areas

  • Physics and Astronomy(all)

フィンガープリント Ab initio derivation of low-energy model for iron-based superconductors LaFeAsO and LaFePO' の研究トピックを掘り下げます。これらはともに一意のフィンガープリントを構成します。

  • これを引用