Ab initio study on magnetism suppression, anharmonicity, rattling mode, and superconductivity in Sc6MTe2 (M=Fe,Co,Ni)
Ming-Chun Jiang, Ryota Masuki, Guang-Yu Guo, Ryotaro Arita
DOI 10.1103/PhysRevB.110.104505 · Physical Review B
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Abstract
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 because of 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 nonsuperconducting and magnetic transition-metal elements.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Sc6FeTe2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 4.7 | Pressure not reported | unknown |
| Sc6CoTe2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 3.6 | Pressure not reported | unknown |
| Sc6NiTe2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 2.7 | Pressure not reported | unknown |
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