Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds
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{
"revision": 13,
"id": "2593",
"created": "2025-03-12T09:48:35.292490+00:00",
"metadata": {
"doi": "10.24435/materialscloud:c8-gs",
"status": "published",
"title": "Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds",
"mcid": "2025.39",
"license_addendum": null,
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"_oai": {
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"keywords": [
"superconductivity",
"high-throughput",
"electron-phonon coupling",
"Migdal-Eliashberg",
"first-principles"
],
"conceptrecid": "2592",
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"references": [
{
"type": "Preprint",
"citation": "M. Bercx, S. Ponc\u00e9, Y. Zhang, G. Trezza, A. Ghorbani Ghezeljehmeidan, L. Bastonero, J. Qiao, F. O. von Rohr, G. Pizzi, E. Chiavazzo, N. Marzari, Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds, in preparation."
}
],
"publication_date": "Mar 13, 2025, 15:45:06",
"license": "Creative Commons Attribution 4.0 International",
"id": "2593",
"description": "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 240 dynamically stable structures, for which we calculate spectral functions, superconducting bandgaps, and isotropic Migdal-Eliashberg critical temperatures. For 110 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.",
"version": 1,
"contributors": [
{
"email": "marnik.bercx@psi.ch",
"affiliations": [
"PSI Center for Scientific Computing, Theory, and Data, and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), 5232 Villigen PSI, Switzerland"
],
"familyname": "Bercx",
"givennames": "Marnik"
},
{
"email": "samuel.ponce@uclouvain.be",
"affiliations": [
"European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences, Universit\u00e9 catholique de Louvain, Chemin des \u00c9toiles 8, 1348 Louvain-la-Neuve, Belgium",
"WEL Research Institute, Avenue Pasteur 6, 1300 Wavre, Belgium"
],
"familyname": "Ponc\u00e9",
"givennames": "Samuel"
},
{
"affiliations": [
"European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences, Universit\u00e9 catholique de Louvain, Chemin des \u00c9toiles 8, 1348 Louvain-la-Neuve, Belgium"
],
"familyname": "Zhang",
"givennames": "Yiming"
},
{
"affiliations": [
"Department of Energy, Politecnico di Torino, Italy"
],
"familyname": "Trezza",
"givennames": "Giovanni"
},
{
"affiliations": [
"Electronic Components, Technology and Materials (ECTM), TU Delft, The Netherlands"
],
"familyname": "Ghorbani Ghezeljehmeidan",
"givennames": "Amir"
},
{
"affiliations": [
"Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes, University of Bremen, 28359 Bremen, Germany"
],
"familyname": "Bastonero",
"givennames": "Lorenzo"
},
{
"affiliations": [
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"
],
"familyname": "Qiao",
"givennames": "Junfeng"
},
{
"affiliations": [
"Department of Quantum Matter Physics, University of Geneva, 24 Quai Ernest-Ansermet, 1211 Geneva, Switzerland"
],
"familyname": "von Rohr",
"givennames": "Fabian O."
},
{
"affiliations": [
"PSI Center for Scientific Computing, Theory, and Data, and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), 5232 Villigen PSI, Switzerland"
],
"familyname": "Pizzi",
"givennames": "Giovanni"
},
{
"affiliations": [
"Department of Energy, Politecnico di Torino, Italy"
],
"familyname": "Chiavazzo",
"givennames": "Eliodoro"
},
{
"affiliations": [
"PSI Center for Scientific Computing, Theory, and Data, and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), 5232 Villigen PSI, Switzerland",
"Bremen Center for Computational Materials Science, and MAPEX Center for Materials and Processes, University of Bremen, 28359 Bremen, Germany",
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), 1015 Lausanne, Switzerland"
],
"familyname": "Marzari",
"givennames": "Nicola"
}
],
"edited_by": 576
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"updated": "2025-03-13T14:45:06.324924+00:00"
}