English

Electronic correlations in promising room-temperature superconductor Pb$_9$Cu(PO$_4$)$_6$O: a DFT+DMFT study

Superconductivity 2023-12-18 v1 Strongly Correlated Electrons

Abstract

We present results of the first investigations on the correlated nature of electronic states that cross the Fermi level in Pb9_9Cu(PO4_4)6_6O aka LK-99 obtained within the DFT + DMFT approach. Coulomb correlations between Cu-dd electrons led to the opening of the band gap between the extra-O pp and Cu dxz/dyzd_{xz}/d_{yz} states. We state that oxygen pp 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 Pb9_9Cu(PO4_4)6_6O into conducting state.

Keywords

Cite

@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}
}