Ab initio study on magnetism suppression, anharmonicity, rattling mode and superconductivity in Sc$_6M$Te$_2$ ($M$=Fe, Co, Ni)

TL;DR

This study uses ab initio calculations to explore how electron transfer, anharmonicity, and rattling phonons influence superconductivity in Sc$_6M$Te$_2$ compounds with different transition metals.

Contribution

It reveals the role of rattling phonons and anharmonicity in enhancing superconductivity, providing insights for designing new phonon-mediated superconductors.

Findings

Electron transfer from Sc to M suppresses magnetic instability.

Rattling phonons enhance pairing instability in Fe and Co compounds.

Superconducting transition temperatures match experimental trends.

Abstract

We perform a systematic ab initio study on phonon-mediated superconductivity in the transition-metal-based superconductors Sc$_6M$Te$_2$ ($M$ = 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 3$d$ orbitals of $M$ and suppressing magnetic instability. Secondly, we show that Sc$_6$FeTe$_2$ 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.