Coulomb correlation effects in LaFeAsO: An LDA + DMFT(QMC) study |
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Authors: | A O Shorikov M A Korotin S V Streltsov S L Skornyakov Dm M Korotin and V I Anisimov |
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Institution: | (1) Institute of Metal Physics, Russian Academy of Sciences, Yekaterinburg GSP-170, 620041, Russia;(2) Theoretical Physics and Applied Mathematics Department, Urals State Technical University, Yekaterinburg, 620002, Russia |
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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.
The article is published in the original. |
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Keywords: | |
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