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|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.
|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.|
MEAN FIELD THEORY
METAL INSULATOR BOUNDARIES
SEMICONDUCTOR INSULATOR BOUNDARIES
QUANTUM MONTE CARLO
METAL INSULATOR TRANSITION
|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.|
|Appears in Collections:||Научные публикации, проиндексированные в SCOPUS и WoS CC|
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