Journal of Experimental and Theoretical Physics

, Volume 108, Issue 1, pp 121–125 | Cite as

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

  • A. O. Shorikov
  • M. A. KorotinEmail author
  • S. V. Streltsov
  • S. L. Skornyakov
  • Dm. M. Korotin
  • V. I. Anisimov
Electronic Properties of Solids


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 2y 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 2r 2 orbitals) have occupancies significantly larger than 1/2 with typically metallic spectral functions.

PACS numbers

74.25.Jb 71.27.+a 71.30.+h 


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Copyright information

© Pleiades Publishing, Ltd. 2009

Authors and Affiliations

  • A. O. Shorikov
    • 1
  • M. A. Korotin
    • 1
    Email author
  • S. V. Streltsov
    • 1
  • S. L. Skornyakov
    • 2
  • Dm. M. Korotin
    • 1
  • V. I. Anisimov
    • 1
  1. 1.Institute of Metal PhysicsRussian Academy of SciencesYekaterinburg GSP-170Russia
  2. 2.Theoretical Physics and Applied Mathematics DepartmentUrals State Technical UniversityYekaterinburgRussia

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