Karaca, Ertugrul, Byrne, Peter John Phares, Hasnip, Philip James orcid.org/0000-0002-4314-4093 et al. (1 more author) (2022) Prediction of phonon-mediated superconductivity in new Ti-based M2AX phases. Scientific Reports. 13198. ISSN 2045-2322
Abstract
A high-throughput computational method is used to predict 39 new superconductors in the Ti-based M2AX phases, and the best candidates are then studied in more detail using density functional theory electron–phonon coupling calculations. The detailed calculations agree with the simple predictions, and Ti2AlX (X: B, C and N) materials are predicted to have higher values of than any currently known hexagonal M2AX phases. The electronic states at the Fermi level are dominated by the Ti 3d states. The choice of X (X: B, C and N) has a significant impact on the electronic density of states but not on the phonon characteristics. The electron–phonon coupling parameter for Ti2AlX (X: B, C and N) was determined to be 0.685, 0.743 and 0.775 with a predicted of 7.8 K, 10.8 K and 13.0 K, respectively.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | ©2022, The Author(s). |
Keywords: | SUPERCONDUCTIVITY,electron-phonon coupling,ELECTRONIC STRUCTURE,metallic carbides,MAX phase |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Funding Information: | Funder Grant number EPSRC EP/R025770/1 EPSRC EP/P022561/1 |
Depositing User: | Pure (York) |
Date Deposited: | 02 Aug 2022 10:40 |
Last Modified: | 27 Nov 2024 00:43 |
Published Version: | https://doi.org/10.1038/s41598-022-17539-8 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1038/s41598-022-17539-8 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:189660 |