We present results of the first investigations on the correlated nature of electronic states that cross the Fermi level in Pb9Cu(PO4)6O aka LK-99 obtained within the DFT + DMFT approach. Coulomb correlations between Cu-d electrons led to the opening of the band gap between the extra-O p and Cu dxz/dyz states. We state that oxygen p states play a significant role in the electronic properties of LK-99. We also assume that doping with electrons is necessary to turn the stoichiometric Pb9Cu(PO4)6O into conducting state.
@article{arxiv.2308.04301,
title = {Electronic correlations in promising room-temperature superconductor Pb$_9$Cu(PO$_4$)$_6$O: a DFT+DMFT study},
author = {Dmitry M. Korotin and Dmitry Y. Novoselov and Alexey O. Shorikov and Vladimir I. Anisimov and Artem R. Oganov},
journal= {arXiv preprint arXiv:2308.04301},
year = {2023}
}