Coulomb correlation effects in LaFeAsO: An LDA + DMFT(QMC) study
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
Coulomb correlation effects in LaFeAsO: An LDA + DMFT(QMC) study
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| Автор |
Shorikov, A. O.
Korotin, M. A. Streltsov, S. V. Skornyakov, S. L. Korotin, Dm. M. Anisimov, V. I. |
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| Тематика |
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 |
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| Описание |
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.
Citrus Research and Development Foundation, CRDF; Russian Foundation for Basic Research, РФФИ: RFFI-07-02-00041; Dynasty Foundation; Ministry of Education and Science of the Russian Federation, Minobrnauka: MK-1184.2007.2, Y4-P-05-15 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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| Дата |
2024-04-24T12:38:24Z
2024-04-24T12:38:24Z 2009 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) info:eu-repo/semantics/submittedVersion |
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| Идентификатор |
Shorikov, A. O., Korotin, M. A., Streltsov, S. V., Skornyakov, S. L., Korotin, D. M., & Anisimov, V. I. (2009). Coulomb correlation effects in LaFeAsO: An LDA + DMFT(QMC) study. Journal of Experimental and Theoretical Physics, 108(1), 121–125. doi:10.1134/s1063776109010154
1063-7761 Final All Open Access, Green https://arxiv.org/pdf/0804.3283 http://elar.urfu.ru/handle/10995/132582 10.1134/S1063776109010154 |
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| Язык |
en
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| Права |
Open access (info:eu-repo/semantics/openAccess)
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| Формат |
application/pdf
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| Издатель |
Pleiades Publishing Ltd
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| Источник |
Journal of Experimental and Theoretical Physics
Journal of Experimental and Theoretical Physics |
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