Coulomb correlation effects in LaFeAsO: An LDA + DMFT(QMC) study

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

Research output: Contribution to journalArticlepeer-review

32 Citations (Scopus)


Effects of Coulomb correlation on the LaFeAsO electronic structure are investigated by the LDA + DMFT(QMC) method (combination of the local density approximation with the dynamic mean-field theory; impurity solver is a quantum Monte Carlo algorithm). The calculation results show that LaFeAsO is in the regime of intermediate correlation strength with a significant part of the spectral density moved from the Fermi energy to the Hubbard bands and far from the edge of the metal-insulator transition. Correlations affect iron d-orbitals differently. The t 2g states (xz, yz and x 2 - y 2 orbitals) have a higher energy due to crystal field splitting and are nearly half-filled. Their spectral functions have a pseudogap with the Fermi level position on the higher subband slope. The lower energy e g set (xy and 3z 2 - r 2 orbitals) have occupancies significantly larger than 1/2 with typically metallic spectral functions.

Original languageEnglish
Pages (from-to)121-125
Number of pages5
JournalJournal of Experimental and Theoretical Physics
Issue number1
Publication statusPublished - Jan 2009
Externally publishedYes


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