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  • Letter

Correlated electronic structure of Pb10−xCux(PO4)6O

Changming Yue1,*, Viktor Christiansson2, and Philipp Werner2,†

  • 1Department of Physics, Southern University of Science and Technology, Shenzhen 518055, China
  • 2Department of Physics, University of Fribourg, 1700 Fribourg, Switzerland

  • *yuecm@sustech.edu.cn
  • †philipp.werner@unifr.ch

Phys. Rev. B 108, L201122 – Published 30 November, 2023

DOI: https://doi.org/10.1103/PhysRevB.108.L201122

Abstract

Recently, above-room-temperature superconductivity was reported in the Cu-doped lead apatite Pb10−xCux(PO4)6O, dubbed LK-99. By relaxing the structure with Cu substitution, we derive a four-band low-energy model with two 3/4 filled bands of predominantly Cu−dxz,yz character and two filled O−px,y bands. This model is further downfolded to a two-band Cu−dxz/yz model. Using ab initio derived interaction parameters, we perform dynamical mean-field theory calculations to determine the correlated electronic structure in the normal state. These calculations yield a Mott insulator at x=1 and a strongly correlated non-Fermi-liquid metal upon doping. The very large interaction versus bandwidth ratio U/W≈30−50 and the local moment paramagnetic behavior in the relevant filling regime are hard to reconcile with diamagnetism and high-temperature superconductivity. Our calculations suggest that this behavior comes from a component with a different stoichiometry.

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