Superconductivity in the Li-B-C system at 100 GPa

Zheng, Feng; Sun, Yang; Wang, Renhai; Fang, Yimei; Zhang, Feng; Wu, Shunqing; Wang, Cai-Zhuang; Antropov, Vladimir; Ho, Kai-Ming

doi:10.1103/physrevb.107.014508

Title: Superconductivity in the Li-B-C system at 100 GPa

Journal Article · Tue Jan 17 00:00:00 EST 2023 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.107.014508· OSTI ID:1923462

Zheng, Feng ^[1];

^[2]; Wang, Renhai ^[3]; Fang, Yimei ^[1]; Zhang, Feng ^[4];

^[1]; Wang, Cai-Zhuang ^[4]; Antropov, Vladimir ^[4]; Ho, Kai-Ming ^[5]

Xiamen University (China)
Xiamen University (China); Iowa State Univ., Ames, IA (United States); Columbia Univ., New York, NY (United States)
Guangdong University of Technology, Guangzhou (China)
Iowa State Univ., Ames, IA (United States); Ames Lab., Ames, IA (United States)
Iowa State Univ., Ames, IA (United States)

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. Here we identify several low-enthalpy metallic phases with stoichiometries of Li B₂C, Li B₃C, Li₂ BC₂, Li₃ B₂C₃, Li₃ BC, and Li₅ BC. Using a fast screening method of electron-phonon interaction, we find that Li B₃C 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.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Natural Science Foundation of China (NSFC); Guangdong Basic and Applied Basic Research Foundation; National Science Foundation (NSF)

Grant/Contract Number:: AC02-07CH11358; 11874307; 2021A1515110328; 2022A1515012174; DMR-2132666

OSTI ID:: 1923462

Report Number(s):: IS-J-10,987; TRN: US2312423

Journal Information:: Physical Review. B, Vol. 107, Issue 1; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Superconductivity in the Li-B-C system at 100 GPa

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