High-Throughput Screening of Strong Electron–Phonon Couplings in Ternary Metal Diborides

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

doi:10.1021/acs.inorgchem.2c02829

Title: High-Throughput Screening of Strong Electron–Phonon Couplings in Ternary Metal Diborides

Journal Article · Wed Nov 02 00:00:00 EDT 2022 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.2c02829· OSTI ID:1923469

Wang, Renhai ^[1];

^[2]; Zhang, Feng ^[3]; Zheng, Feng ^[4]; Fang, Yimei ^[4];

^[4]; Dong, Huafeng ^[1];

^[3]; Antropov, Vladimir ^[3]; Ho, Kai-Ming ^[5]

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

Here, we perform a high-throughput screening on phonon-mediated superconductivity in a ternary metal diboride structure with alkali, alkaline earth, and transition metals. We find 17 ground states and 78 low-energy metastable phases. From fast calculations of zone-center electron–phonon coupling, 43 compounds are revealed to show electron–phonon coupling strength higher than that of MgB₂. An anticorrelation between the energetic stability and electron–phonon coupling strength is identified. We suggest two phases, i.e., Li₃ZrB₈ and Ca₃YB₈, to be synthesized, which show reasonable energetic stability and superconducting critical temperature.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1923469

Report Number(s):: IS-J 10,937

Journal Information:: Inorganic Chemistry, Vol. 61, Issue 45; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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