Electronic structure of the putative room-temperature superconductor Pb${}_9$Cu(PO${}_4$)${}_6$O

Abstract

A recent paper [Lee {\em et al.}, J. Korean Cryt. Growth Cryst. Techn. {\bf 33}, 61 (2023)] provides some experimental indications that Pb${}_{10-x}$Cu${}_x$(PO${}_4$)${}_6$O with $x\approx 1$, coined LK-99, might be a room-temperature superconductor at ambient pressure. Our density-functional theory calculations show lattice parameters and a volume contraction with $x$ -- very similar to experiment. The DFT electronic structure shows Cu${}^{2+}$ in a $3d^9$ configuration with two flat Cu bands crossing the Fermi energy. This puts Pb${}_9$Cu(PO${}_4$)${}_6$O in an ultra-correlated regime and suggests that, without doping, it is a Mott or charge transfer insulator. If doped such an electronic structure might support flat-band superconductivity or an correlation-enhanced electron-phonon mechanism, whereas a diamagnet without superconductivity appears to be rather at odds with our results.

arXiv comment10 pages, 7 figures and 4 tables including supplementary materials

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Cited by in corpus (11)

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• Symmetry breaking induced insulating electronic state in Pb${}_9$Cu(PO${}_4$)${}_6$O
• On the dynamical stability of copper-doped lead apatite
• Electronic correlations in promising room-temperature superconductor Pb${}_9$Cu(PO${}_4$)${}_6$O: a DFT+DMFT study
• Electronic Structure and Vibrational Stability of Copper-substituted Lead Apatite (LK-99)
• Correlated electronic structure of Pb${}_{10-x}$Cu${}_x$(PO4)${}_6$O
• No superconductivity in Pb${}_9$Cu${}_1$(PO${}_4$)${}_6$O found in orbital and spin fluctuation exchange calculations
• Ferromagnetism and insulating behavior with a logarithmic temperature dependence of resistivity in $P{b}_{10-x}C{u}_x{\left(P{O}_4\right)}_{6}O$
• Symmetry-enforced double Weyl points, multiband quantum geometry, and singular flat bands of doping-induced states at the Fermi level
• Implications of the electron-phonon coupling in CuPb${}_9$(PO${}_4$)${}_6$O for superconductivity: an \textit{ab initio} study
• Glassy magnetic freezing of interacting clusters in LK-99-family materials