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| Main Authors: | , , , |
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| Format: | Preprint |
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2026
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2603.13650 |
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| _version_ | 1866912965952798720 |
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| author | Hou, Lin Allen, Kevin Lane, Christopher Zhu, Jian-Xin |
| author_facet | Hou, Lin Allen, Kevin Lane, Christopher Zhu, Jian-Xin |
| contents | 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 $(0.28π,\pm 0.47π,π)$ within the random phase approximation arising predominantly from Cu-$d_{yz}$ and Cu-$d_{xz}$ 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_13650 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Competing Magnetic Ground States in Copper-Doped Pb$_{10}$P$_{6}$O$_{25}$ Hou, Lin Allen, Kevin Lane, Christopher Zhu, Jian-Xin Materials Science 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 $(0.28π,\pm 0.47π,π)$ within the random phase approximation arising predominantly from Cu-$d_{yz}$ and Cu-$d_{xz}$ 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. |
| title | Competing Magnetic Ground States in Copper-Doped Pb$_{10}$P$_{6}$O$_{25}$ |
| topic | Materials Science |
| url | https://arxiv.org/abs/2603.13650 |