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- W4385965978 abstract "In this comment on Origin of correlated isolated flat bands in copper-substituted lead phosphate apatite (arXiv:2307.16892 [cond-mat.supr-con]), we discuss the flat half-occupied two-band manifold that appears in $mathrm{Pb}_9mathrm{Cu}(mathrm{PO}_4)_6(mathrm{OH})_2$ when using a semilocal DFT functional. We argue that the flat band is an artifact of the functional's overestimation of the energy of the oxygen p states in the valence band. When using the HSE hybrid functional, the energy of the oxygen p states is reduced, and the copper-derived manifold splits into one fully occupied and one empty band. While these results do not rule out the possibility of superconductivity in doped LK-99, they do predict that stoichiometric $mathrm{Pb}_9mathrm{Cu}(mathrm{PO}_4)_6(mathrm{OH})_2$ is an insulator, not a superconductor. Furthermore, we have shown that future first-principles studies of these materials should employ hybrid functionals or other advanced methods to ensure that the oxygen-derived valence-band energies are correctly described." @default.
- W4385965978 created "2023-08-18" @default.
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- W4385965978 date "2023-08-15" @default.
- W4385965978 modified "2023-09-23" @default.
- W4385965978 title "Comment on Origin of correlated isolated flat bands in copper-substituted lead phosphate apatite" @default.
- W4385965978 doi "https://doi.org/10.48550/arxiv.2308.08458" @default.
- W4385965978 hasPublicationYear "2023" @default.
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