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

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 $3 d^{9}$ 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.

Electronic structure of the putative room-temperature superconductor Pb $_{9}$ Cu(PO $_{4}$ ) $_{6}$ O

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Electronic structure of the putative room-temperature superconductor Pb $_{9}$ Cu(PO $_{4}$ ) $_{6}$ O

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Electronic structure of the putative room-temperature superconductor Pb99​Cu(PO44​)66​O

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Electronic structure of the putative room-temperature superconductor Pb99​Cu(PO44​)66​O

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Electronic structure of the putative room-temperature superconductor Pb $_{9}$ Cu(PO $_{4}$ ) $_{6}$ O

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Electronic structure of the putative room-temperature superconductor Pb $_{9}$ Cu(PO $_{4}$ ) $_{6}$ O

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