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

doi:10.1021/acs.inorgchem.2c02829

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

Inorg Chem. 2022 Nov 14;61(45):18154-18161. doi: 10.1021/acs.inorgchem.2c02829. Epub 2022 Nov 2.

Authors

Renhai Wang¹, Yang Sun^{2

3}, Feng Zhang^{2

4}, Feng Zheng⁵, Yimei Fang⁵, Shunqing Wu⁵, Huafeng Dong¹, Cai-Zhuang Wang^{2

4}, Vladimir Antropov^{2

4}, Kai-Ming Ho²

Affiliations

¹ School of Physics and Optoelectronic Engineering, Guangdong University of Technology, Guangzhou510006, China.
² Department of Physics, Iowa State University, Ames, Iowa50011, United States.
³ Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York10027, United States.
⁴ Ames Laboratory, U.S. Department of Energy, Ames, Iowa50011, United States.
⁵ Department of Physics, Xiamen University, Xiamen361005, China.

PMID: 36322924
DOI: 10.1021/acs.inorgchem.2c02829

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.