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

Renhai WangYang SunFeng ZhangFeng ZhengYimei FangShunqing WuHuafeng DongCai-Zhuang WangVladimir AntropovKai-Ming Ho

Published in: Inorganic chemistry (2022)

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 MgB 2 . An anticorrelation between the energetic stability and electron-phonon coupling strength is identified. We suggest two phases, i.e., Li 3 ZrB 8 and Ca 3 YB 8 , to be synthesized, which show reasonable energetic stability and superconducting critical temperature.

Keyphrases

electron transfer
room temperature
solar cells
electron microscopy
molecular dynamics
density functional theory
molecular dynamics simulations
risk assessment
climate change
health risk assessment