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

DOI

<p>We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional database (MC3D) of experimentally known inorganic stoichiometric compounds. We first compute the Allen-Dynes critical temperature Tc for 4533 non-magnetic metals using a direct and progressively finer sampling of the electron-phonon couplings. For the candidates with the largest Tc, 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 139 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 above 10 K. Among them, we identify a possible double gap superconductor (p-doped BaB2), a non-magnetic half-Heusler ZrRuSb, and the perovskite TaRu3C, all exhibiting significant Tc. Finally, we introduce a sensitivity analysis to estimate the robustness of the predictions.</p>

Identifier
DOI https://doi.org/10.24435/materialscloud:9w-az
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Related Identifier https://renkulab.io/v1/projects/new?data=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
Related Identifier https://renkulab.io/v1/projects/new?data=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
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:n9-a7
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:b1jm4-8ke74
Provenance
Creator Bercx, Marnik; Poncé, Samuel; Zhang, Yiming; Trezza, Giovanni; Ghorbani Ghezeljehmeidan, Amir; Bastonero, Lorenzo; Qiao, Junfeng; von Rohr, Fabian O.; Pizzi, Giovanni; Chiavazzo, Eliodoro; Marzari, Nicola
Publisher Materials Cloud
Contributor Bercx, Marnik; Poncé, Samuel
Publication Year 2025
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/octet-stream; application/zip; text/csv; text/markdown
Discipline Materials Science and Engineering