Charting the Landscape of Bardeen-Cooper-Schrieffer Superconductors in Experimentally Known Compounds
(2025) PRX Energy โ Vol. 4, nยฐ 3, p. 33012 (2025)
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Bercx, Marnik 
Trezza, Giovanni Marzari, Nicola
- Abstract
- We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud three-dimensional structure database of experimentally known inorganic stoichiometric compounds. We first compute the Allen-Dynes critical temperature (๐AD๐) for 4533 nonmagnetic metals using a direct and progressively finer sampling of the electron-phonon couplings. For the candidates with the largest ๐AD ๐ value, we use automated Wannierizations and electron-phonon interpolations to obtain a high-quality data set for the most promising 250 dynamically stable structures, for which we calculate spectral functions, superconducting band gaps, 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 ๐๐ value above 10โK. Among them, we identify a possible double-gap superconductor (๐-doped BaโขB2), a nonmagnetic half-Heusler ZrโขRuโขSb, and the perovskite TaโขRu3C, all exhibiting significant ๐๐ values. Finally, we introduce a sensitivity analysis to estimate the robustness of the predictions.
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Citations
Bercx, M., Poncรฉ, S., Zhang, Y., Trezza, G., Ghezeljehmeidan, A. G., Bastonero, L., Qiao, J., von Rohr, F. O., Pizzi, G., Chiavazzo, E., & Marzari, N. (2025). Charting the Landscape of Bardeen-Cooper-Schrieffer Superconductors in Experimentally Known Compounds. PRX Energy, 4(3), 33012. https://doi.org/10.1103/sb28-fjc9 (Original work published 2025)