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 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.