Prediction of phonon-mediated superconductivity in new Ti-based M(2)AX phases

Karaca, E.; Byrne, P. J. P.; Hasnip, P. J.; Probert, M. I. J.

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dc.contributor.authors	Karaca, E.; Byrne, P. J. P.; Hasnip, P. J.; Probert, M. I. J.
dc.date.accessioned	2023-01-24T12:08:37Z
dc.date.available	2023-01-24T12:08:37Z
dc.date.issued	2022
dc.identifier.issn	2045-2322
dc.identifier.uri	http://dx.doi.org/10.1038/s41598-022-17539-8
dc.identifier.uri	https://hdl.handle.net/20.500.12619/99488
dc.description	Bu yayın 06.11.1981 tarihli ve 17506 sayılı Resmî Gazete’de yayımlanan 2547 sayılı Yükseköğretim Kanunu’nun 4/c, 12/c, 42/c ve 42/d maddelerine dayalı 12/12/2019 tarih, 543 sayılı ve 05 numaralı Üniversite Senato Kararı ile hazırlanan Sakarya Üniversitesi Açık Bilim ve Açık Akademik Arşiv Yönergesi gereğince telif haklarına uygun olan nüsha açık akademik arşiv sistemine açık erişim olarak yüklenmiştir.
dc.description.abstract	A high-throughput computational method is used to predict 39 new superconductors in the Ti-based M(2)AX 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 T-c than any currently known hexagonal M(2)AX 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 T-c of 7.8 K, 10.8 K and 13.0 K, respectively.
dc.language	English
dc.language.iso	eng
dc.publisher	NATURE PORTFOLIO
dc.relation.isversionof	10.1038/s41598-022-17539-8
dc.subject	Science & Technology - Other Topics
dc.title	Prediction of phonon-mediated superconductivity in new Ti-based M(2)AX phases
dc.type	Article
dc.contributor.authorID	Karaca, Ertugrul/0000-0003-4451-4989
dc.identifier.volume	12
dc.relation.journal	SCIENTIFIC REPORTS
dc.identifier.issue	1
dc.identifier.doi	10.1038/s41598-022-17539-8
dc.contributor.author	Karaca, E.
dc.contributor.author	Byrne, P. J. P.
dc.contributor.author	Hasnip, P. J.
dc.contributor.author	Probert, M. I. J.
dc.relation.publicationcategory	Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rights.openaccessdesignations	Green Accepted, gold, Green Published