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arXiv · 2401.17024

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
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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 $3d$, $4d$, and $5d$ 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.

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Feng Zheng, Zhen Zhang, Shunqing Wu, Qiubao Lin, Renhai Wang, Yimei Fang, Cai-Zhuang Wang, Vladimir Antropov, Yang Sun, Kai-Ming Ho. 2024-01-30. Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH$_6$ octahedra. https://doi.org/10.1016/j.mtphys.2024.101374

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