Competing Magnetic Ground States in Copper-Doped Pb$_{10}$P$_{6}$O$_{25}$

Lin Hou; Kevin Allen; Christopher Lane; Jian-Xin Zhu

paper

Competing Magnetic Ground States in Copper-Doped Pb $_{10}$ P $_{6}$ O $_{25}$

arXiv:2603.13650

Abstract

We investigate the electronic and magnetic properties of copper-doped Pb $_{10}$ (PO $_{4}$ ) $_{6}$ O using a combination of density functional theory and many-body perturbation theory. The flat half-filled electronic band at the Fermi level is found to give way to an incommensurate antiferromagnetic instability with wave vector $(0.28 π, \pm 0.47 π, π)$ within the random phase approximation arising predominantly from Cu- $d_{y z}$ and Cu- $d_{x z}$ orbitals. Moreover, the Heisenberg exchange coupling between neighboring copper atoms is estimated to be $\sim 1$ meV. Our results suggest that magnetism in copper-doped Pb $_{10}$ (PO $_{4}$ ) $_{6}$ O is localized on the impurity copper site, with no long-range ordering. These findings support the picture that copper behaves as a magnetic impurity within the Pb-apatite matrix.

6 pages, 4 figures

Competing Magnetic Ground States in Copper-Doped Pb10​P6​O25​

Abstract

Competing Magnetic Ground States in Copper-Doped Pb $_{10}$ P $_{6}$ O $_{25}$