High-Throughput Screening of Strong Electron–Phonon Couplings in Ternary Metal Diborides
Renhai Wang, Yang Sun, Feng Zhang, Feng Zheng, Yimei Fang, Shunqing Wu, Huafeng Dong, Cai‐Zhuang Wang, Vladimir Antropov, Kai‐Ming Ho
Abstract
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.