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Different phase leads to different transport behavior in Pb9Cu(PO4)6O compounds

Author

Listed:
  • Ran Liu

    (School of Physics and Astronomy, Beijing Normal University, Beijing 100875, P. R. China)

  • Ting Guo

    (School of Physics and Astronomy, Beijing Normal University, Beijing 100875, P. R. China)

  • Jiajun Lu

    (��School of Physics and Electronics, Shandong Normal University, Jinan 250358, P. R. China)

  • Junfeng Ren

    (��School of Physics and Electronics, Shandong Normal University, Jinan 250358, P. R. China)

  • Tianxing Ma

    (School of Physics and Astronomy, Beijing Normal University, Beijing 100875, P. R. China‡Key Laboratory of Multiscale Spin Physics, Ministry of Education, Beijing 100875, P. R. China)

Abstract

The recent claimed room-temperature superconductivity in Cu-doped lead apatite at ambient pressure is under debate. To identify its physical origin, we conducted a detailed analysis of the crystal structure, band structure, lattice dynamics and magnetic properties of the parent Pb10(PO4)6O compound and the two different phases of Pb9Cu(PO4)6O (LK-99) compound. Our results show that the parent Pb10(PO4)6O compound is an indirect band gap semiconductor, where Cu doping at the 4f site of Pb leads to a semiconducting to half-metallic transition. Two half-filled flat bands spanning the Fermi energy levels are present in the 4f phase of LK-99, which are mainly formed by hybridization of the d orbitals of Cu with the 2p orbitals of O. In addition, 6h phase of LK-99 always has spin polarization at the bottom of the conduction band and at the top of the valence band, making the material a magnetic semiconductor. Our theoretical research reveals recent experimental reports on the different transport properties of LK-99.

Suggested Citation

  • Ran Liu & Ting Guo & Jiajun Lu & Junfeng Ren & Tianxing Ma, 2025. "Different phase leads to different transport behavior in Pb9Cu(PO4)6O compounds," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 36(07), pages 1-11, July.
    • Handle: RePEc:wsi:ijmpcx:v:36:y:2025:i:07:n:s0129183124502590
    DOI: 10.1142/S0129183124502590
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