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    Theoretical investigation of superconductivity in quaternary double perovskite hydrides at moderate pressure

    Min Wang1, Chao Deng1, Hongyu Huang1, Mingyang Du1, Defang Duan2, Hao Song1,*, and Tian Cui1,2,†

    • 1Institute of High Pressure Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China
    • 2Key Laboratory of Material Simulation Methods & Software of Ministry of Education and State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China

    • *Contact author: songhao@nbu.edu.cn
    • †Contact author: cuitian@nbu.edu.cn

    Phys. Rev. B 112, 174508 – Published 7 November, 2025

    DOI: https://doi.org/10.1103/2l5v-x76p

    Abstract

    Recently, perovskite hydrides have received great attention due to their excellent superconductivity at moderate pressures. Based on perovskite structure Pm3¯m−KInH3, a series of quaternary double perovskite hydrides A2InZH6 (A=Li, Na, K, Rb, Cs, Z=Cu, Ag Au, Zn, Cd, Hg, Ga, Tl, Ge, Sn, Pb, As, Sb, Bi) were designed. High-throughput screening show that 27 compounds are dynamically stable below 50 GPa. Double perovskite hydrides A2InZH6 which are dynamically stable at moderate pressures are all superconductors. Four hydrides exhibit high-temperature superconductivity, including K2InCuH6 (92 K at 0 GPa), K2InAuH6 (108 K at 6 GPa), Cs2InGeH6 (82 K at 20 GPa), and Cs2InAuH6 (104 K at 20 GPa). Additionally, K2InAgH6 has a superconducting Tc of 75 K, which is approaching liquid nitrogen temperature. The flat band of K2InCuH6 at Γ point is governed by H−s and Cu−e1g orbitals hybridization. Further analysis indicates that there is strong coupling between electrons and hydrogen-dominated optical phonons. This strong electron-phonon coupling (EPC) plays a critical role in high-temperature superconductivity for K2InCuH6. Our results enhance confidence in the exploration of high-temperature superconducting perovskite hydrides at moderate pressure, and stimulates further exploration of quaternary superconducting hydrides.

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