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

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

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102 Citations (Scopus)

Abstract

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 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 eV and J = 0.8eV 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 eV, J = 0.5eV. 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.

Original languageEnglish
Article number075602
JournalJournal of Physics Condensed Matter
Volume21
Issue number7
DOIs
Publication statusPublished - 2009
Externally publishedYes

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