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

Abstract

We present results of the first investigations on the correlated nature of electronic states that cross the Fermi level in Pb\(_9\)Cu(PO\(_4\))\(_6\)O 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 \(d_{xz}/d_{yz}\) 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 Pb\(_9\)Cu(PO\(_4\))\(_6\)O into conducting state.