Superconductivity in antiperovskites
Abstract We present a comprehensive theoretical study of conventional superconductivity in cubic antiperovskites materials with composition XYZ3 where X and Z are metals, and Y is H, B, C, N, O, and P. Our starting point are electron–phonon calculations for 397 materials performed with density-funct...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2022-07-01
|
| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-022-00817-4 |
| _version_ | 1828268515476373504 |
|---|---|
| author | Noah Hoffmann Tiago F. T. Cerqueira Jonathan Schmidt Miguel A. L. Marques |
| author_facet | Noah Hoffmann Tiago F. T. Cerqueira Jonathan Schmidt Miguel A. L. Marques |
| author_sort | Noah Hoffmann |
| collection | DOAJ |
| description | Abstract We present a comprehensive theoretical study of conventional superconductivity in cubic antiperovskites materials with composition XYZ3 where X and Z are metals, and Y is H, B, C, N, O, and P. Our starting point are electron–phonon calculations for 397 materials performed with density-functional perturbation theory. While 43% of the materials are dynamically unstable, we discovered 16 compounds close to thermodynamic stability and with T c higher than 5 K. Using these results to train interpretable machine-learning models, leads us to predict a further 57 (thermodynamically unstable) materials with superconducting transition temperatures above 5 K, reaching a maximum of 17.8 K for PtHBe3. Furthermore, the models give us an understanding of the mechanism of superconductivity in antiperovskites. The combination of traditional approaches with interpretable machine learning turns out to be a very efficient methodology to study and systematize whole classes of materials and is easily extendable to other families of compounds or physical properties. |
| first_indexed | 2024-04-13T05:19:50Z |
| format | Article |
| id | doaj.art-07b6d5f74a0547b1bce2aabdbe2cf45d |
| institution | Directory Open Access Journal |
| issn | 2057-3960 |
| language | English |
| last_indexed | 2024-04-13T05:19:50Z |
| publishDate | 2022-07-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj.art-07b6d5f74a0547b1bce2aabdbe2cf45d2022-12-22T03:00:47ZengNature Portfolionpj Computational Materials2057-39602022-07-018111010.1038/s41524-022-00817-4Superconductivity in antiperovskitesNoah Hoffmann0Tiago F. T. Cerqueira1Jonathan Schmidt2Miguel A. L. Marques3Institut für Physik, Martin-Luther-Universität Halle-WittenbergCFisUC, Department of Physics, University of CoimbraInstitut für Physik, Martin-Luther-Universität Halle-WittenbergInstitut für Physik, Martin-Luther-Universität Halle-WittenbergAbstract We present a comprehensive theoretical study of conventional superconductivity in cubic antiperovskites materials with composition XYZ3 where X and Z are metals, and Y is H, B, C, N, O, and P. Our starting point are electron–phonon calculations for 397 materials performed with density-functional perturbation theory. While 43% of the materials are dynamically unstable, we discovered 16 compounds close to thermodynamic stability and with T c higher than 5 K. Using these results to train interpretable machine-learning models, leads us to predict a further 57 (thermodynamically unstable) materials with superconducting transition temperatures above 5 K, reaching a maximum of 17.8 K for PtHBe3. Furthermore, the models give us an understanding of the mechanism of superconductivity in antiperovskites. The combination of traditional approaches with interpretable machine learning turns out to be a very efficient methodology to study and systematize whole classes of materials and is easily extendable to other families of compounds or physical properties.https://doi.org/10.1038/s41524-022-00817-4 |
| spellingShingle | Noah Hoffmann Tiago F. T. Cerqueira Jonathan Schmidt Miguel A. L. Marques Superconductivity in antiperovskites npj Computational Materials |
| title | Superconductivity in antiperovskites |
| title_full | Superconductivity in antiperovskites |
| title_fullStr | Superconductivity in antiperovskites |
| title_full_unstemmed | Superconductivity in antiperovskites |
| title_short | Superconductivity in antiperovskites |
| title_sort | superconductivity in antiperovskites |
| url | https://doi.org/10.1038/s41524-022-00817-4 |
| work_keys_str_mv | AT noahhoffmann superconductivityinantiperovskites AT tiagoftcerqueira superconductivityinantiperovskites AT jonathanschmidt superconductivityinantiperovskites AT miguelalmarques superconductivityinantiperovskites |