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

Ran Liu, Ting Guo, Jiajun Lu, Junfeng Ren and Tianxing Ma
Additional contact information
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

International Journal of Modern Physics C (IJMPC), 2025, vol. 36, issue 07, 1-11

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.

Keywords: LK-99; semiconductor; half-metal; transport properties (search for similar items in EconPapers)
Date: 2025
References: Add references at CitEc
Citations:

Downloads: (external link)
http://www.worldscientific.com/doi/abs/10.1142/S0129183124502590
Access to full text is restricted to subscribers

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:wsi:ijmpcx:v:36:y:2025:i:07:n:s0129183124502590

Ordering information: This journal article can be ordered from

DOI: 10.1142/S0129183124502590

Access Statistics for this article

International Journal of Modern Physics C (IJMPC) is currently edited by H. J. Herrmann

More articles in International Journal of Modern Physics C (IJMPC) from World Scientific Publishing Co. Pte. Ltd.
Bibliographic data for series maintained by Tai Tone Lim ().