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 𝑇𝑐 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 𝑇𝑐 of 7.8 K, 10.8 K and 13.0 K, respectively.
Bibliographical note©2022, The Author(s).
- electron-phonon coupling
- ELECTRONIC STRUCTURE
- metallic carbides
- MAX phase