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

Authors :
Zheng, Feng
Zhang, Zhen
Wu, Shunqing
Lin, Qiubao
Wang, Renhai
Fang, Yimei
Wang, Cai-Zhuang
Antropov, Vladimir
Sun, Yang
Ho, Kai-Ming
Source :
Mater. Today Phys. 42, 101374 (2024)
Publication Year :
2024

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.

Details

Database :
arXiv
Journal :
Mater. Today Phys. 42, 101374 (2024)
Publication Type :
Report
Accession number :
edsarx.2401.17024
Document Type :
Working Paper
Full Text :
https://doi.org/10.1016/j.mtphys.2024.101374