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

Zhenfeng Ouyang; Bo-Wen Yao; Xiao-Qi Han; Peng-Jie Guo; Ze-Feng Gao; Zhong-Yi Lu

doi:10.1103/PhysRevB.111.L140501

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

Zhenfeng Ouyang, Bo-Wen Yao, Xiao-Qi Han, Peng-Jie Guo, Ze-Feng Gao, Zhong-Yi Lu

DOI 10.1103/PhysRevB.111.L140501 · Physical Review B

T1

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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.

Source-reported materials — not catalogue approval

Formula	Reported Tc (K)	Pressure (GPa)	Type
Li2AuH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	140	Pressure unresolved	unknown
H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
LaH10 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
YH9 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
CaH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	—	Pressure not reported	unknown
KB2H8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	134	12 GPa	unknown
CsBH5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	98	1 GPa	unknown
LaBeH8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	110	80 GPa	unknown
LaB2H8 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	106	90 GPa	unknown
Mg2IrH6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula.	160	1 GPa	unknown