Prediction of phonon-mediated superconductivity in new Ti-based M[Formula: see text]AX phases.

ABSTRACT

A high-throughput computational method is used to predict 39 new superconductors in the Ti-based M[Formula see text]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 Ti[Formula see text]AlX (X B, C and N) materials are predicted to have higher values of [Formula see text] than any currently known hexagonal M[Formula see text]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 Ti[Formula see text]AlX (X B, C and N) was determined to be 0.685, 0.743 and 0.775 with a predicted [Formula see text] of 7.8 K, 10.8 K and 13.0 K, respectively.