4.7 Article

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

Journal

INORGANIC CHEMISTRY
Volume -, Issue -, Pages -

Publisher

AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.2c02829

Keywords

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Funding

  1. Guangdong Basic and Applied Basic Research Foundation [2021A1515110328, 2022A1515012174]
  2. Guangdong Natural Science Foundation of China [2017B030306003, 2019B1515120078]
  3. National Natural Science Foundation of China [11874307]
  4. U.S. Department of Energy (DOE) , Office of Science, Basic Energy Sciences, Materials Science and Engineering Division
  5. U.S. DOE [DE-AC02-07CH11358]
  6. National Science Foundation [DMR-2132666]

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In this study, we conducted a high-throughput screening on phonon-mediated superconductivity in a ternary metal diboride structure with alkali, alkaline earth, and transition metals. We identified 17 ground states and 78 low-energy metastable phases. Fast calculations of zone-center electron-phonon coupling revealed that 43 compounds have higher electron-phonon coupling strength than MgB2. An inverse correlation between energetic stability and electron-phonon coupling strength was discovered. We suggest synthesizing two phases, Li3ZrB8 and Ca3YB8, which exhibit reasonable energetic stability and superconducting critical temperature.
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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