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  • Letter

High-temperature superconductivity in Li2AuH6 mediated by strong electron-phonon coupling under ambient pressure

Zhenfeng Ouyang1,2,*, Bo-Wen Yao1,2,*, Xiao-Qi Han1,2,*, Peng-Jie Guo1,2, Ze-Feng Gao1,2,†, and Zhong-Yi Lu1,2,3,‡

  • 1School of Physics and Beijing Key Laboratory of Opto-electronic Functional Materials & Micro-nano Devices, Renmin University of China, Beijing 100872, China
  • 2Key Laboratory of Quantum State Construction and Manipulation (Ministry of Education), Renmin University of China, Beijing 100872, China
  • 3Hefei National Laboratory, Hefei 230088, China

  • *These authors contributed equally to this work.
  • †Contact author: zfgao@ruc.edu.cn
  • ‡Contact author: zlu@ruc.edu.cn

Phys. Rev. B 111, L140501 – Published 2 April, 2025

DOI: https://doi.org/10.1103/PhysRevB.111.L140501

Abstract

We use our developed AI search engine (InvDesFlow) to perform extensive investigations regarding ambient stable superconducting hydrides. A cubic structure Li2AuH6 with Au-H octahedral motifs is identified to be a candidate. After performing thermodynamical analysis, we provide a feasible route to experimentally synthesize this material via the known LiAu and LiH compounds under ambient pressure. The further first-principles calculations suggest that Li2AuH6 shows a high superconducting transition temperature (Tc) ∼ 140 K under ambient pressure. The H-1s electrons strongly couple with phonon modes of vibrations of Au-H octahedrons as well as vibrations of Li atoms, where the latter is not taken seriously in other previously similar cases. Hence, different from previous claims of searching metallic covalent bonds to find high-Tc superconductors, we emphasize here the importance of those phonon modes with strong electron-phonon coupling (EPC). And we suggest that one can intercalate atoms into binary or ternary hydrides to introduce more potential phonon modes with strong EPC, which is an effective approach to find high-Tc superconductors within multicomponent compounds.

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