Electronic correlations in the ultranarrow energy band compound Pb9Cu(PO4)6O: A DFT+DMFT study

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Electronic correlations in the ultranarrow energy band compound Pb9Cu(PO4)6O: A DFT+DMFT study. / Korotin, Dmitry; Novoselov, Dmitry ; Shorikov, Alexey et al.
In: Physical Review B, Vol. 108, No. 24, L241111, 2023.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{e2c7ccb2624c447d81e8e6464ba0ba28,

title = "Electronic correlations in the ultranarrow energy band compound Pb9Cu(PO4)6O: A DFT+DMFT study",

abstract = "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. {\textcopyright} 2023 American Physical Society.",

author = "Dmitry Korotin and Dmitry Novoselov and Alexey Shorikov and Vladimir Anisimov and Artem Oganov",

note = "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).",

year = "2023",

doi = "10.1103/PhysRevB.108.L241111",

language = "English",

volume = "108",

journal = "Physical Review B",

issn = "2469-9950",

publisher = "American Physical Society",

number = "24",

}

RIS

TY - JOUR

T1 - Electronic correlations in the ultranarrow energy band compound Pb9Cu(PO4)6O: A DFT+DMFT study

AU - Korotin, Dmitry

AU - Novoselov, Dmitry

AU - Shorikov, Alexey

AU - Anisimov, Vladimir

AU - Oganov, Artem

N1 - 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).

PY - 2023

Y1 - 2023

N2 - 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.

AB - 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.

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UR - https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=tsmetrics&SrcApp=tsm_test&DestApp=WOS_CPL&DestLinkType=FullRecord&KeyUT=001145876000009

U2 - 10.1103/PhysRevB.108.L241111

DO - 10.1103/PhysRevB.108.L241111

M3 - Article

VL - 108

JO - Physical Review B

JF - Physical Review B

SN - 2469-9950

IS - 24

M1 - L241111

ER -

ID: 50642589