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arXiv · 2303.09805

Thermodynamically stable room-temperature superconductors in Li-Na hydrides under high pressures

Decheng An·Defang Duan·Zihan Zhang·Qiwen Jiang·Hao Song·Tian Cui
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Abstract

Room-temperature superconductivity has been a long-standing goal for scientific progress and human development. Thermodynamic stability is a prerequisite for material synthesis and application. Here, we perform a combination of high-throughput screening and structural search and uncover two thermodynamically stable room-temperature superconductors, Fd-3m-Li2NaH17 and Pm-3n-LiNa3H23, exhibiting extraordinary critical temperature of 340 K at 300 GPa and 310 K at 350 GPa, respectively. Li2NaH17 possesses the highest Tc among all the thermodynamically stable ternary hydrides hitherto found. The dominated H density of states at the Fermi level and the strong Fermi surface nesting are favorable for the emergence of room-temperature superconductivity. Their excellent superconducting properties help us understand the mechanism of room-temperature superconductivity and find new room-temperature superconductors. Interestingly, the structures of LiNa3H23 and Li2NaH17 equal to the identified type-I and II clathrate geometry. Our results provide a structural reference and theoretical guidance for later experimental structure determination and theoretical search for high temperature superconductors.

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Decheng An, Defang Duan, Zihan Zhang, Qiwen Jiang, Hao Song, Tian Cui. 2023-03-17. Thermodynamically stable room-temperature superconductors in Li-Na hydrides under high pressures. https://doi.org/10.1002/adfm.202418692

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