Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds

We have combined recent developments in automated Wannierization with the AiiDA computational infrastructure [1] to enable a high-throughput search for novel superconductors, exploring the Materials Cloud 3-dimensional structure database (MC3D) [2] of experimentally known inorganics. Starting from all the 4550 non-magnetic metals with 12 atoms or less in the unit cell, we progressively refined the calculations of the critical temperature, deploying automated workflows for the EPW (electron-phonon Wannier) code [3], leading to a high-quality dataset of over 250 dynamically stable structures for which we obtain spectral functions and isotropic/anisotropic Migdal-Eliashberg critical temperatures. We discuss the main candidates of interest and some novel techniques for gauging the robustness of the predictions when compared with experiments.

[1] https://aiida.net/

[2] https://mc3d.materialscloud.org/

[3] https://epw-code.org/