Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH$_6$ octahedra

Feng Zheng; Zhen Zhang; Shunqing Wu; Qiubao Lin; Renhai Wang; Yimei Fang; Cai-Zhuang Wang; Vladimir Antropov; Yang Sun; Kai-Ming Ho

doi:10.1016/j.mtphys.2024.101374

paper

Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH $_{6}$ octahedra

arXiv:2401.17024 · doi:10.1016/j.mtphys.2024.101374

Abstract

Exploring high-temperature superconducting (high- $T_{c}$ ) material at ambient pressure holds immense significance for physics, chemistry, and materials science. In this study, we perform a high-throughput screening of strong electron-phonon interactions in X $_{2}$ MH $_{6}$ compounds (X = Li, Na, Mg, Al, K, Ca, Ga, Rb, Sr, and In; M are $3 d$ , $4 d$ , and $5 d$ transition metals). These compounds have a cubic structure featuring an MH $_{6}$ octahedron motif. Our screening calculations suggest that 26 compounds exhibit dynamic stability and strong electron-phonon coupling. Among these 26 compounds, Mg $_{2}$ RhH $_{6}$ , Mg $_{2}$ IrH $_{6}$ , Al $_{2}$ MnH $_{6}$ , and Li $_{2}$ CuH $_{6}$ show promising energetic stability and $T_{c}$ of more than 50 K at ambient pressure. This study underscores promising high- $T_{c}$ compounds at ambient pressure with distinctive MH $_{6}$ motifs.

Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH6​ octahedra

Abstract

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Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH $_{6}$ octahedra