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.

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Cited by in corpus (4)

• On the dynamical stability of copper-doped lead apatite
• Electronic Structure and Vibrational Stability of Copper-substituted Lead Apatite (LK-99)
• Symmetry-enforced double Weyl points, multiband quantum geometry, and singular flat bands of doping-induced states at the Fermi level
• Glassy magnetic freezing of interacting clusters in LK-99-family materials