Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH6 octahedra

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

doi:10.1016/j.mtphys.2024.101374

Title: Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH₆ octahedra

Journal Article · Sat Feb 24 00:00:00 EST 2024 · Materials Today Physics

DOI:https://doi.org/10.1016/j.mtphys.2024.101374· OSTI ID:2329490

^[1]; Zhang, Zhen ^[2]; Wu, Zepeng ^[3]; Wu, Shunqing ^[3]; Lin, Qiubao ^[4]; Wang, Renhai ^[5]; Fang, Yimei ^[3]; Wang, Cai-Zhuang ^[6]; Antropov, Vladimir ^[6];

^[3]; Ho, Kai-Ming ^[2]

Jimei Univ., Xiamen (China); Xiamen Univ. (China)
Iowa State Univ., Ames, IA (United States)
Xiamen Univ. (China)
Jimei Univ., Xiamen (China)
Guangdong University of Technology, Guangzhou (China)
Ames Lab., and Iowa State Univ., Ames, IA (United States)

Exploring high-temperature superconducting (high-T_c) material at ambient pressure holds immense significance for physics, chemistry, and materials science. In this study, we perform a high-throughput screening of strong electron-phonon interactions in X₂MH₆ compounds (X = Li, Na, Mg, Al, K, Ca, Ga, Rb, Sr, and In; M are 3d, 4d, and 5d transition metals). These compounds have a cubic structure featuring an MH₆ octahedron motif. Our screening calculations suggest that 26 compounds exhibit dynamic stability and strong electron-phonon coupling. Among them, Mg₂RhH₆, Mg₂IrH₆, Al₂MnH₆, and Li₂CuH₆ show promising energetic stability and T_c of more than 50 K at ambient pressure. This study underscores promising high-T_c compounds at ambient pressure with distinctive MH₆ motifs.

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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 (MSE); National Science Foundation (NSF)

Grant/Contract Number:: AC02-07CH11358; DMR2132666

OSTI ID:: 2329490

Report Number(s):: IS-J-11,286

Journal Information:: Materials Today Physics, Vol. 42; ISSN 2542-5293

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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