Electronic correlations in the ultranarrow energy band compound Pb9Cu(PO4)6O: A DFT+DMFT study
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
Electronic correlations in the ultranarrow energy band compound Pb9Cu(PO4)6O: A DFT+DMFT study
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| Автор |
Korotin, D. M.
Novoselov, D. Y. Shorikov, A. O. Anisimov, V. I. Oganov, A. R. |
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| Тематика |
ENERGY GAP
FERMI LEVEL COULOMB CORRELATIONS ELECTRONIC CORRELATION ENERGY TWO-BAND HUBBARD MODEL ELECTRONIC PROPERTIES |
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| Описание |
We present results of investigations on the correlated nature of electronic states crossing the Fermi level in Pb9Cu(PO4)6O (also referred to as LK-99) obtained within the DFT+DMFT approach. We found that the band structure in the vicinity of the Fermi level is formed by extremely narrow Cud states and p states of extra O weakly hybridized with each other. Coulomb correlations between Cud electrons open the band gap between Cu dxz/dyz and the extra-O p states that form the top of the valence band. Our conclusion is that the extra-oxygen p states play a significant role in the electronic properties and LK-99 cannot be mapped onto a two-band Hubbard model. We also conclude that doping with electrons will turn the stoichiometric Pb9Cu(PO4)6O into a metal, whereas the result of doping with holes is less certain. © 2023 American Physical Society.
Ministry of Education and Science of the Russian Federation, Minobrnauka: 122021000039-4; Russian Science Foundation, RSF: 19-72-30043 Acknowledgments. The DFT parts of the study were supported by the Ministry of Science and Higher Education of the Russian Federation (No. 122021000039-4, theme “Electron”). The DMFT results were obtained within the state assignment of the Russian Science Foundation (Project No. 19-72-30043). |
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| Дата |
2024-04-05T16:37:59Z
2024-04-05T16:37:59Z 2023 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) |info:eu-repo/semantics/submittedVersion |
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| Идентификатор |
Korotin, D, Novoselov, D, Shorikov, A, Anisimov, V & Oganov, A 2023, 'Electronic correlations in the ultranarrow energy band compound Pb9Cu(PO4)6O: A DFT+DMFT study', Physical Review B, Том. 108, № 24, L241111. https://doi.org/10.1103/PhysRevB.108.L241111
Korotin, D., Novoselov, D., Shorikov, A., Anisimov, V., & Oganov, A. (2023). Electronic correlations in the ultranarrow energy band compound Pb9Cu(PO4)6O: A DFT+DMFT study. Physical Review B, 108(24), [L241111]. https://doi.org/10.1103/PhysRevB.108.L241111 2469-9950 Final All Open Access, Green https://www.scopus.com/inward/record.uri?eid=2-s2.0-85180269321&doi=10.1103%2fPhysRevB.108.L241111&partnerID=40&md5=8f169ded7dbc73a4e25177e6a130914c https://arxiv.org/pdf/2308.04301 http://elar.urfu.ru/handle/10995/131065 10.1103/PhysRevB.108.L241111 85180269321 001145876000009 |
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| Язык |
en
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| Связанные ресурсы |
info:eu-repo/grantAgreement/RSF//19-72-30043
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| Права |
Open access (info:eu-repo/semantics/openAccess)
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| Формат |
application/pdf
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| Издатель |
American Physical Society
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| Источник |
Physical Review B
Physical Review B |
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