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 three-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 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 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:x2-ap
Related Identifier https://doi.org/10.1103/sb28-fjc9
Related Identifier https://mc3d.materialscloud.org/?preset=superconductivity
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Related Identifier https://renkulab.io/p/aiida/materials-cloud-archive/sessions/01JZAQ1T34GEE1S98BV1300FXY/start?archive_url=https://archive.materialscloud.org/api/records/0kqen-w8h90/files/QE-screening.aiida/content
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:0kqen-w8h90
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