Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds
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arXiv
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| Autores principales: | , , , , , , , , , , |
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| Formato: | Preprint |
| Publicado: |
2025
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| _version_ | 1866911135336235008 |
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| author | Bercx, Marnik Poncé, Samuel Zhang, Yiming Trezza, Giovanni Ghezeljehmeidan, Amir Ghorbani Bastonero, Lorenzo Qiao, Junfeng von Rohr, Fabian O. Pizzi, Giovanni Chiavazzo, Eliodoro Marzari, Nicola |
| author_facet | Bercx, Marnik Poncé, Samuel Zhang, Yiming Trezza, Giovanni Ghezeljehmeidan, Amir Ghorbani Bastonero, Lorenzo Qiao, Junfeng von Rohr, Fabian O. Pizzi, Giovanni Chiavazzo, Eliodoro Marzari, Nicola |
| contents | We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional structure database of experimentally known inorganic stoichiometric compounds. We first compute the Allen-Dynes critical temperature (T$_c$) for 4533 non-magnetic metals using a direct and progressively finer sampling of the electron-phonon couplings. For the candidates with the largest T$_c$, we use automated Wannierizations and electron-phonon interpolations to obtain a high-quality dataset for the most promising 250 dynamically stable structures, for which we calculate spectral functions, superconducting bandgaps, and isotropic Migdal-Eliashberg critical temperatures. For 140 of these, we also provide anisotropic Migdal-Eliashberg superconducting gaps and critical temperatures. The approach is remarkably successful in finding known superconductors, and we find 24 unknown ones with a predicted anisotropic T$_{\rm c}$ above 10~K. Among them, we identify a possible double gap superconductor (p-doped BaB$_2$), a non-magnetic half-Heusler ZrRuSb, and the perovskite TaRu$_3$C, all exhibiting significant T$_{\rm c}$. Finally, we introduce a sensitivity analysis to estimate the robustness of the predictions. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_10943 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds Bercx, Marnik Poncé, Samuel Zhang, Yiming Trezza, Giovanni Ghezeljehmeidan, Amir Ghorbani Bastonero, Lorenzo Qiao, Junfeng von Rohr, Fabian O. Pizzi, Giovanni Chiavazzo, Eliodoro Marzari, Nicola Superconductivity We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional structure database of experimentally known inorganic stoichiometric compounds. We first compute the Allen-Dynes critical temperature (T$_c$) for 4533 non-magnetic metals using a direct and progressively finer sampling of the electron-phonon couplings. For the candidates with the largest T$_c$, we use automated Wannierizations and electron-phonon interpolations to obtain a high-quality dataset for the most promising 250 dynamically stable structures, for which we calculate spectral functions, superconducting bandgaps, and isotropic Migdal-Eliashberg critical temperatures. For 140 of these, we also provide anisotropic Migdal-Eliashberg superconducting gaps and critical temperatures. The approach is remarkably successful in finding known superconductors, and we find 24 unknown ones with a predicted anisotropic T$_{\rm c}$ above 10~K. Among them, we identify a possible double gap superconductor (p-doped BaB$_2$), a non-magnetic half-Heusler ZrRuSb, and the perovskite TaRu$_3$C, all exhibiting significant T$_{\rm c}$. Finally, we introduce a sensitivity analysis to estimate the robustness of the predictions. |
| title | Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds |
| topic | Superconductivity |
| url | https://arxiv.org/abs/2503.10943 |