Climbing the ladder: a method for identifying promising copper-lead apatites
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| Format: | Preprint |
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2025
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| _version_ | 1866912602880212992 |
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| author | Sukhenko, Ihor Karbivskyy, Volodymyr |
| author_facet | Sukhenko, Ihor Karbivskyy, Volodymyr |
| contents | We develop a DFT screening procedure for copper-substituted lead apatites of the composition Pb$_9$Cu(XO$_4$)$_6$Y that enforces three design rules: thermodynamic stability, Cu site preference, and symmetry robustness of the near-Fermi electronic structure. A convex-hull analysis over P/V/As as X, O/F/Cl/Br as Y, identifies vanadates as the only members on or beneath the hull. Across the family, Cu substitution at Pb$^{\text{I}}$ ($4f$) preserves flat bands at E$_F$, whereas Pb$^{\text{I}}$ ($6h$) either gaps or severely distorts them. Small symmetry-lowering relaxations ($P3 \rightarrow P1$) are also capable of opening the band gap, motivating symmetry robustness as a filter. Applying these criteria singles out Pb$_9$Cu(VO$_4$)$_6$Br$_2$ (and, possibly, Cl$_2$) as leading candidates. This work motivates experimental study of the selected compounds, as well as a dedicated study of strong correlations. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2509_20260 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Climbing the ladder: a method for identifying promising copper-lead apatites Sukhenko, Ihor Karbivskyy, Volodymyr Strongly Correlated Electrons We develop a DFT screening procedure for copper-substituted lead apatites of the composition Pb$_9$Cu(XO$_4$)$_6$Y that enforces three design rules: thermodynamic stability, Cu site preference, and symmetry robustness of the near-Fermi electronic structure. A convex-hull analysis over P/V/As as X, O/F/Cl/Br as Y, identifies vanadates as the only members on or beneath the hull. Across the family, Cu substitution at Pb$^{\text{I}}$ ($4f$) preserves flat bands at E$_F$, whereas Pb$^{\text{I}}$ ($6h$) either gaps or severely distorts them. Small symmetry-lowering relaxations ($P3 \rightarrow P1$) are also capable of opening the band gap, motivating symmetry robustness as a filter. Applying these criteria singles out Pb$_9$Cu(VO$_4$)$_6$Br$_2$ (and, possibly, Cl$_2$) as leading candidates. This work motivates experimental study of the selected compounds, as well as a dedicated study of strong correlations. |
| title | Climbing the ladder: a method for identifying promising copper-lead apatites |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2509.20260 |