Karaca E, Byrne P J P, Hasnip P J, Probert M I J
Department of Physics, University of York, York, YO10 5DD UK.
Biomedical, Magnetic and Semiconductor Materials Research Center (BIMAS-RC), Sakarya University, 54187 Sakarya, Turkey.
Sci Rep. 2022 Aug 1;12(1):13198. doi: 10.1038/s41598-022-17539-8.
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.
一种高通量计算方法被用于预测钛基M[公式：见原文]AX相中的39种新型超导体，然后使用密度泛函理论电子-声子耦合计算对最佳候选材料进行更详细的研究。详细计算结果与简单预测结果一致，并且预测Ti[公式：见原文]AlX（X：B、C和N）材料的[公式：见原文]值高于任何目前已知的六方M[公式：见原文]AX相。费米能级处的电子态主要由Ti 3d态主导。X（X：B、C和N）的选择对态密度有显著影响，但对声子特性没有影响。Ti[公式：见原文]AlX（X：B、C和N）的电子-声子耦合参数分别确定为0.685、0.743和0.775，预测的[公式：见原文]分别为7.8 K、10.8 K和13.0 K。
