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dc.contributor.authorKorotin, D. M.en
dc.contributor.authorNovoselov, D. Y.en
dc.contributor.authorShorikov, A. O.en
dc.contributor.authorAnisimov, V. I.en
dc.contributor.authorOganov, A. R.en
dc.date.accessioned2024-04-05T16:37:59Z-
dc.date.available2024-04-05T16:37:59Z-
dc.date.issued2023-
dc.identifier.citationKorotin, 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.L241111harvard_pure
dc.identifier.citationKorotin, 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.L241111apa_pure
dc.identifier.issn2469-9950-
dc.identifier.otherFinal2
dc.identifier.otherAll Open Access, Green3
dc.identifier.otherhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85180269321&doi=10.1103%2fPhysRevB.108.L241111&partnerID=40&md5=8f169ded7dbc73a4e25177e6a130914c1
dc.identifier.otherhttps://arxiv.org/pdf/2308.04301pdf
dc.identifier.urihttp://elar.urfu.ru/handle/10995/131065-
dc.description.abstractWe 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.en
dc.description.sponsorshipMinistry of Education and Science of the Russian Federation, Minobrnauka: 122021000039-4; Russian Science Foundation, RSF: 19-72-30043en
dc.description.sponsorshipAcknowledgments. 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).en
dc.format.mimetypeapplication/pdfen
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relationinfo:eu-repo/grantAgreement/RSF//19-72-30043en
dc.rightsinfo:eu-repo/semantics/openAccessen
dc.sourcePhysical Review B2
dc.sourcePhysical Review Ben
dc.subjectENERGY GAPen
dc.subjectFERMI LEVELen
dc.subjectCOULOMB CORRELATIONSen
dc.subjectELECTRONIC CORRELATIONen
dc.subjectENERGYen
dc.subjectTWO-BAND HUBBARD MODELen
dc.subjectELECTRONIC PROPERTIESen
dc.titleElectronic correlations in the ultranarrow energy band compound Pb9Cu(PO4)6O: A DFT+DMFT studyen
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.type|info:eu-repo/semantics/submittedVersionen
dc.identifier.doi10.1103/PhysRevB.108.L241111-
dc.identifier.scopus85180269321-
local.contributor.employeeKorotin, D.M., M. N. Mikheev Institute of Metal Physics, the Ural Branch, the Russian Academy of Sciences, 18 S. Kovalevskaya Street, Yekaterinburg, 620108, Russian Federation, Skolkovo Institute of Science and Technology, 30 Bolshoy Boulevard, Building 1, Moscow, 121205, Russian Federationen
local.contributor.employeeNovoselov, D.Y., M. N. Mikheev Institute of Metal Physics, the Ural Branch, the Russian Academy of Sciences, 18 S. Kovalevskaya Street, Yekaterinburg, 620108, Russian Federation, Skolkovo Institute of Science and Technology, 30 Bolshoy Boulevard, Building 1, Moscow, 121205, Russian Federation, Department of Theoretical Physics and Applied Mathematics, Ural Federal University, 19 Mira Street, Yekaterinburg, 620002, Russian Federationen
local.contributor.employeeShorikov, A.O., M. N. Mikheev Institute of Metal Physics, the Ural Branch, the Russian Academy of Sciences, 18 S. Kovalevskaya Street, Yekaterinburg, 620108, Russian Federation, Skolkovo Institute of Science and Technology, 30 Bolshoy Boulevard, Building 1, Moscow, 121205, Russian Federation, Department of Theoretical Physics and Applied Mathematics, Ural Federal University, 19 Mira Street, Yekaterinburg, 620002, Russian Federationen
local.contributor.employeeAnisimov, V.I., M. N. Mikheev Institute of Metal Physics, the Ural Branch, the Russian Academy of Sciences, 18 S. Kovalevskaya Street, Yekaterinburg, 620108, Russian Federation, Skolkovo Institute of Science and Technology, 30 Bolshoy Boulevard, Building 1, Moscow, 121205, Russian Federation, Department of Theoretical Physics and Applied Mathematics, Ural Federal University, 19 Mira Street, Yekaterinburg, 620002, Russian Federationen
local.contributor.employeeOganov, A.R., Skolkovo Institute of Science and Technology, 30 Bolshoy Boulevard, Building 1, Moscow, 121205, Russian Federation, Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Moscow Region, Dolgoprudny, 141701, Russian Federationen
local.issue24-
local.volume108-
dc.identifier.wos001145876000009-
local.contributor.departmentM. N. Mikheev Institute of Metal Physics, the Ural Branch, the Russian Academy of Sciences, 18 S. Kovalevskaya Street, Yekaterinburg, 620108, Russian Federationen
local.contributor.departmentSkolkovo Institute of Science and Technology, 30 Bolshoy Boulevard, Building 1, Moscow, 121205, Russian Federationen
local.contributor.departmentDepartment of Theoretical Physics and Applied Mathematics, Ural Federal University, 19 Mira Street, Yekaterinburg, 620002, Russian Federationen
local.contributor.departmentMoscow Institute of Physics and Technology, 9 Institutskiy Lane, Moscow Region, Dolgoprudny, 141701, Russian Federationen
local.identifier.pure50642589-
local.description.orderL241111-
local.identifier.eid2-s2.0-85180269321-
local.fund.rsf19-72-30043-
local.identifier.wosWOS:001145876000009-
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