Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/111312
Title: Coulomb Correlation Effects in LaFeAsO: An LDA + DMFT(QMC) Study
Authors: Shorikov, A. O.
Korotin, M. A.
Streltsov, S. V.
Skornyakov, S. L.
Korotin, Dm. M.
Anisimov, V. I.
Issue Date: 2009
Publisher: Pleiades Publishing Ltd
Citation: Coulomb Correlation Effects in LaFeAsO: An LDA + DMFT(QMC) Study / A. O. Shorikov, M. A. Korotin, S. V. Streltsov et al. — DOI 10.17223/23062061/25/4 // Journal of Experimental and Theoretical Physics. — 2009. — Vol. 108. — Iss. 1. — P. 121-125.
Abstract: 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. © 2009 Pleiades Publishing, Ltd.
Keywords: APPROXIMATION ALGORITHMS
COULOMB BLOCKADE
CRYSTAL IMPURITIES
ELECTRONIC STRUCTURE
FERMI LEVEL
FERMIONS
MEAN FIELD THEORY
METAL INSULATOR BOUNDARIES
SEMICONDUCTOR INSULATOR BOUNDARIES
SPECTRUM ANALYSIS
CORRELATION STRENGTHS
COULOMB CORRELATIONS
CRYSTAL-FIELD SPLITTING
D-ORBITALS
FERMI ENERGIES
HUBBARD BANDS
LOCAL DENSITIES
LOWER ENERGIES
MEAN-FIELD THEORIES
METAL-INSULATOR TRANSITIONS
ORBITALS
PSEUDO GAPS
QUANTUM MONTE CARLO
SPECTRAL FUNCTIONS
SUB BANDS
METAL INSULATOR TRANSITION
URI: http://hdl.handle.net/10995/111312
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 61349085464
ISSN: 1063-7761
DOI: 10.17223/23062061/25/4
metadata.dc.description.sponsorship: The authors thank Jan Kunesˇ for his DMFT(QMC) computer codes used in the present calculations. Support by the Russian Foundation for Basic Research under grant no. RFFI-07-02-00041, the Civil Research and Development Foundation together with the Russian Ministry of science and education through program Y4-P-05-15, the Russian president grant for young scientists MK-1184.2007.2, and the Dynasty Foundation is gratefully acknowledged.
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