Density-functional calculation of the Coulomb repulsion and correlation strength in superconducting LaFeAsO

V. I. Anisimov, Dm M. Korotin, S. V. Streltsov, A. V. Kozhevnikov, J. Kuneš, A. O. Shorikov, M. A. Korotin

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27 Citations (Scopus)

Abstract

Constrained density functional theory scheme in Wannier functions formalism has been used to calculate Coulomb repulsion U and Hund's exchange J parameters for Fe-3d electrons in LaFeAsO. Results strongly depend on the basis set. When O-2p, As-4p, and Fe-3d orbitals are included, computation results in U = 3-4 eV. With the basis set restricted to Fe-3d orbitals only, computation gives parameters corresponding to F0 = 0.8 eV, J = 0.5 eV. Local Density Approximation combined with Dynamical Mean-Field Theory calculation with these parameters results in weakly correlated electronic structure.

Original languageEnglish
Pages (from-to)729-733
Number of pages5
JournalJETP Letters
Volume88
Issue number11
DOIs
Publication statusPublished - Feb 2008
Externally publishedYes

Keywords

  • 71.45.Gm
  • 74.25.Jb

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