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    Electron-phonon superconductivity in monolayer NiH3 and hole-doped CuH3: Role of hybridization of transition metal eg and hydrogen 1s states

    Renyu Duan1, Meiling Xu1,*, Yan Liu1, Yiming Zhang2, and Yinwei Li1,†

    • 1Jiangsu Key Laboratory of Extreme Multi-Field Materials Physics, School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou 221116, China
    • 2Key Laboratory of Material Simulation Methods & Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, China

    • *Contact author: xml@calypso.cn
    • †Contact author: yinwei_li@jsnu.edu.cn

    Phys. Rev. B 113, 184520 – Published 26 May, 2026

    DOI: https://doi.org/10.1103/xqsd-2fnl

    Abstract

    Developing general design principles for two-dimensional (2D) high-Tc superconductors remains a central challenge because reduced dimensionality fundamentally reshapes chemical bonding and electron-phonon interactions. Here, we identify a hybridization-based design principle for 2D hydrides, namely, strong σ-type hybridization between H 1s and transition-metal eg states that leaves the corresponding antibonding states partially occupied at the Fermi level. Guided by this principle, we show that monolayer NiH3, consisting of an edge-sharing NiH6 octahedral network, is a phonon-mediated superconductor with a predicted Tc of 104 K. This high Tc arises from strong coupling between the partially occupied Ni eg−H 1s antibonding states near the Fermi level and Ni-dominated phonon modes. To demonstrate the generality of this principle, we further examine hole-doped CuH3 (0.1 hole/f.u.), which also exhibits superconductivity through the same hybridization mechanism, but with a reduced Tc of 30 K because the Cu eg−H 1s antibonding states are more fully occupied and thus contribute less to the density of states at the Fermi level and to the electron-phonon coupling. Our results provide a feasible route to enhancing electron-phonon coupling in 2D hydrides and highlight hybridization engineering as a promising strategy for designing high-Tc superconductors.

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