DFT, L(S)DA, LDA+U, LDA+DMFT, …, whether we do approach to a proper description of optical response for strongly correlated systems?
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
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DFT, L(S)DA, LDA+U, LDA+DMFT, …, whether we do approach to a proper description of optical response for strongly correlated systems?
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| Автор |
Moskvin, A. S.
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| Тематика |
CALCULATIONS
CHARGE TRANSFER CRYSTAL STRUCTURE ELECTRONIC STRUCTURE CALCULATION SCHEME CALCULATION TECHNIQUES CHARGE TRANSFER TRANSITIONS CLUSTER MODELS CRYSTAL FIELDS LIGAND FIELD THEORY OPTICAL RESPONSE STRONGLY CORRELATED SYSTEMS LOCAL DENSITY APPROXIMATION |
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| Описание |
I present a critical overview of so-called “ab initio” DFT (density fuctional theory) based calculation schemes for the description of the electronic structure, energy spectrum, and optical response for strongly correlated 3d oxides, in particular, crystal-field and charge transfer transitions as compared with an “old” cluster model that does generalize crystal-field and ligand-field theory. As a most instructive illustration of validity of numerous calculation techniques I address the prototypical 3d insulator NiO predicted to be a metal in frames of a standard LDA (local density approximation) band theory. © 2016, Pleiades Publishing, Ltd.
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| Дата |
2024-04-22T18:30:02Z
2024-04-22T18:30:02Z 2016 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) Published version (info:eu-repo/semantics/publishedVersion) |
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| Идентификатор |
Moskvin, A. S. (2016) ‘DFT, L(S)DA, LDA+U, LDA+DMFT, …, whether we do approach to a proper description of optical response for strongly correlated systems?’, Optics and spectroscopy. Pleiades Publishing Ltd, 121(4), pp. 467–477. doi: 10.1134/s0030400x16100167.
Moskvin, A. S. (2016). DFT, L(S)DA, LDA+U, LDA+DMFT, …, whether we do approach to a proper description of optical response for strongly correlated systems? Optics and Spectroscopy, 121(4), 467–477. doi:10.1134/s0030400x16100167 0030-400X Final All Open Access, Green https://arxiv.org/pdf/2301.11979 http://elar.urfu.ru/handle/10995/132501 27575453 10.1134/S0030400X16100167 84992363527 000386783000001 |
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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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Maik Nauka-Interperiodica Publishing
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| Источник |
Optics and Spectroscopy
Optics and Spectroscopy (English translation of Optika i Spektroskopiya) |
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