We perform a high-throughput screening on phonon-mediated superconductivity in 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 anti-correlation between 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.
@article{arxiv.2207.10134,
title = {High-throughput screening of strong electron-phonon couplings in ternary metal diborides},
author = {Renhai Wang and Yang Sun and Feng Zhang and Feng Zheng and Yimei Fang and Shunqing Wu and Huafeng Dong and Cai-Zhuang Wang and Vladimir Antropov and Kai-Ming Ho},
journal= {arXiv preprint arXiv:2207.10134},
year = {2022}
}