We perform a systematic ab initio study on phonon-mediated superconductivity in the transition-metal-based superconductors Sc6MTe2 (M = Fe, Co, Ni). Firstly, our charge analysis reveals significant electron transfer from Sc to M due to the substantial difference in the electronegativity, filling the 3d orbitals of M and suppressing magnetic instability. Secondly, we show that Sc6FeTe2 exhibits strong lattice anharmonicity. Moreover, for M= Fe and Co, we find low-frequency soft phonon bands of M which can be interpreted as "rattling phonons" in the framework formed by Sc. While not observed in the case of M= Ni, the rattling phonons give rise to a prominent peak or plateau in the Eliashberg spectral function and enhance the pairing instability. By reproducing the experimental trend of superconducting transition temperatures, our study underscores the potential of designing phonon-mediated superconductors by strategically combining non-superconducting and magnetic transition-metal elements.
@article{arxiv.2405.10524,
title = {Ab initio study on magnetism suppression, anharmonicity, rattling mode and superconductivity in Sc$_6M$Te$_2$ ($M$=Fe, Co, Ni)},
author = {Ming-Chun Jiang and Ryota Masuki and Guang-Yu Guo and Ryotaro Arita},
journal= {arXiv preprint arXiv:2405.10524},
year = {2024}
}