High-temperature superconductivity below 100 GPa in ternary C-based hydride MC2H8 with molecular crystal characteristics (M= Na, K, Mg, Al, and Ga)
Meng-Jing Jiang, Yu-Long Hai, Hui-Li Tian, Han-Bin Ding, Yu-Jie Feng, Chun-Lei Yang, Xiao-Jia Chen, Guo-Hua Zhong
DOI 10.1103/PhysRevB.105.104511 · Physical Review B
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Abstract
To explore the high-temperature superconductivity of hydrogen-rich compounds at low pressures, we have investigated the crystal structures, electronic and dynamical properties, electron-phonon interactions, and possible superconductivity of the ternary hydride MC2H8 (M= Na, K, Mg, Al, and Ga) in the low-pressure range of 0–100GPa based on the first-principles calculations. The results show that there is no imaginary frequency in phonon spectra for MC2H8 at selected pressures which indicates that MC2H8 is dynamically stable. Furthermore, according to the Eliashberg spectral function under pressures, MC2H8 is predicted to be superconducting at low pressure. Especially, the superconducting critical temperature (Tc) of MgC2H8 is higher than 55 K at 40 GPa and the Tc in AlC2H8 reaches 67 K at 80 GPa. Electronic and phonon states and the electron-phonon interactions show that H has a considerable contribution to this ternary hydride superconductor and suggest that increasing the contribution of H to total electron-phonon coupling is a way to design materials with high Tc. Our study shows that it is one of the feasible routes to explore the low-pressure and high-temperature superconductivity in ternary carbon-based hydrides.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| NaC2H8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 30 | 100 GPa | unknown |
| KC2H8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 30 | 100 GPa | unknown |
| MgC2H8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 55 | 40 GPa | unknown |
| AlC2H8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 67 | 80 GPa | unknown |
| GaC2H8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 50 | 60 GPa | unknown |
| H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 203 | 155 GPa | unknown |
| LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 260 | 170 GPa | unknown |
| YH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 262 | 182 GPa | unknown |
| YH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 224 | 166 GPa | unknown |
| KB2H8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 150 | 12 GPa | unknown |
| MgCH4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 84 | 75 GPa | unknown |
| Ba(CH4)3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 43.7 | 90 GPa | unknown |
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