High-Throughput Screening of Strong Electron–Phonon Couplings in Ternary Metal Diborides
Journal Article
·
· Inorganic Chemistry
- 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.
- 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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