Superconductivity in the Li-B-C system at 100 GPa
Feng Zheng, Yang Sun, Renhai Wang, Yimei Fang, Feng Zhang, Shunqing Wu, Cai-Zhuang Wang, Vladimir Antropov, Kai-Ming Ho
DOI 10.1103/PhysRevB.107.014508 · Physical Review B
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Abstract
Layer Li-B-C compounds have been shown to have feasible superconductivity. Using the adaptive genetic algorithm, we predict the structures of the Li-B-C system at 100 GPa. We identify several low-enthalpy metallic phases with stoichiometries of LiB2C, LiB3C, Li2BC2, Li3B2C3, Li3BC, and Li5BC. Using a fast screening method of electron-phonon interaction, we find that LiB3C is a promising candidate for superconductivity. The consecutive calculations using the full Brillouin zone confirm the existence of the strong electron-phonon coupling (EPC) in this system. The anharmonic B-C phonon modes near the zone center provide the major contribution to the EPC. The EPC constant is 1.40, and the estimated critical temperature is 22 K. In this paper, we indicate that superconductivity can also happen without a layered structural motif in the Li-B-C system. We also demonstrate an effective strategy for crystal structure prediction of superconducting materials.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| LiB3C Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 22 | 100 GPa | unknown |
| Li0.5BC Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 100 | Pressure not reported | unknown |
| LiB2C2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 92 | Pressure not reported | unknown |
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