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Coulomb repulsion and correlation strength in LaFeAsO from density functional and dynamical mean-field theories

V I Anisimov1, Dm M Korotin1, M A Korotin1, A V Kozhevnikov1,2, J Kuneš3,4, A O Shorikov1, S L Skornyakov1 and S V Streltsov1

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The LDA+DMFT (local density approximation combined with dynamical mean-field theory) computation scheme has been used to calculate spectral properties of LaFeAsO—the parent compound of the new high-Tc iron oxypnictides. The average Coulomb repulsion \bar {U} and Hund's exchange J parameters for iron 3d electrons were calculated using the first-principles constrained density functional theory scheme in the Wannier functions formalism. Resulting values strongly depend on the number of states taken into account in the calculations: when the full set of O-2p, As-4p and Fe-3d orbitals and the corresponding bands are included, the interaction parameters \bar {U}=3\mbox {--}4  eV and J = 0.8 eV are obtained. In contrast, when the basis set is restricted to the Fe-3d orbitals and bands only, the calculation gives much smaller values of \bar {U}=0.5\mbox
{--}0.6  eV, J = 0.5 eV. Nevertheless, DMFT calculations with both parameter sets and the corresponding basis sets result in a weakly correlated electronic structure that is in agreement with the experimental x-ray and photoemission spectra.


PACS

74.25.Jb Electronic structure

71.45.Gm Exchange, correlation, dielectric and magnetic response functions, plasmons

71.15.Mb Density functional theory, local density approximation, gradient and other corrections

74.70.Dd Ternary, quaternary and multinary compounds (including Chevrel phases, borocarbides, etc.)

Subjects

Superconductivity

Condensed matter: electrical, magnetic and optical

Dates

Issue 7 (18 February 2009)

Received 15 October 2008, in final form 3 December 2008

Published 20 January 2009



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