Charting the Landscape of Bardeen-Cooper-Schrieffer Superconductors in Experimentally Known Compounds

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 (TcAD) for 4533 nonmagnetic metals using a direct and progressively finer sampling of the electron-phonon couplings. For the candidates with the largest TcAD 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 Tc value above 10 K. Among them, we identify a possible double-gap superconductor (p-doped BaB2), a nonmagnetic half-Heusler ZrRuSb, and the perovskite TaRu3C, all exhibiting significant Tc values. Finally, we introduce a sensitivity analysis to estimate the robustness of the predictions.