Double counting in LDA + DMFT - The example of NiO
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
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Double counting in LDA + DMFT - The example of NiO
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| Автор |
Karolak, M.
Ulm, G. Wehling, T. Mazurenko, V. Poteryaev, A. Lichtenstein, A. |
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| Тематика |
CORRELATED ELECTRONS
LDA + DMFT MOTT TRANSITION ADJUSTABLE PARAMETERS CORRELATED ELECTRONS EXACT DIAGONALIZATION INSULATING SYSTEM INTERACTION TERM MOTT TRANSITIONS QUANTUM MONTE CARLO SPECTRAL FUNCTION SPECTROSCOPY |
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| Описание |
An intrinsic issue of the LDA + DMFT approach is the so called double counting of interaction terms. How to choose the double-counting potential in a manner that is both physically sound and consistent is unknown. We have conducted an extensive study of the charge-transfer system NiO in the LDA + DMFT framework using quantum Monte Carlo and exact diagonalization as impurity solvers. By explicitly treating the double-counting correction as an adjustable parameter we systematically investigated the effects of different choices for the double counting on the spectral function. Different methods for fixing the double counting can drive the result from Mott insulating to almost metallic. We propose a reasonable scheme for the determination of double-counting corrections for insulating systems. © 2010 Elsevier B.V.
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| Дата |
2024-04-24T12:38:20Z
2024-04-24T12:38:20Z 2010 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) info:eu-repo/semantics/submittedVersion |
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| Идентификатор |
Karolak, M., Ulm, G., Wehling, T., Mazurenko, V., Poteryaev, A., & Lichtenstein, A. (2010). Double counting in LDA+DMFT—The example of NiO. Journal of Electron Spectroscopy and Related Phenomena, 181(1), 11–15. doi:10.1016/j.elspec.2010.05.021
0368-2048 Final All Open Access, Green https://arxiv.org/pdf/1004.4569 http://elar.urfu.ru/handle/10995/132562 10.1016/j.elspec.2010.05.021 |
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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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Elsevier BV
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| Источник |
Journal of Electron Spectroscopy and Related Phenomena
Journal of Electron Spectroscopy and Related Phenomena |
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