Structural, electronic, magnetic properties of Cu-doped lead-apatite Pb$_{10-x}$Cu$_x$(PO$_4$)$_6$O (2308.04344v1)

Abstract: The recent report of superconductivity in the Cu-doped PbPO compound stimulates the extensive researches on its physical properties. Herein, the detailed atomic and electronic structures of this compound are investigated, which are the necessary information to explain the physical properties, including possible superconductivity. By the first-principles electronic structure calculations, we find that the partial replacement of Pb at $4f$ site by Cu atom, instead of Pb at $6h$ site, plays a crucial role in dominating the electronic state at Fermi energy. The $3d$ electronic orbitals of Cu atom emerge near the Fermi energy and exhibit strong spin-polarization, resulting in the local moment around the doped Cu atom. Particularly, the ground state of Pb$_{10-x}$Cu$_x$(PO$_4$)$_6$O (x = 1) is determined to be a semiconducting phase, in good agreement with the experimental measurements.