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    Mapping ultrafast hot-carrier relaxation in high-pressure calcium hydrides via momentum-resolved quantum dynamics simulations

    Yuhang Wang1,*, Wenhua Yang1,*, Zhenfa Zheng2, Lizhen Zhao1, Huijuan Sun1,†, and Jin Zhao2,3,‡

    • 1College of Physics and Centre for Theoretical and Computational Physics, Qingdao University, Qingdao, Shandong 266071, People's Republic of China
    • 2Department of Physics and ICQD/Hefei National Research Center for Physical Sciences at the Microscale and Key Laboratory of Precision and Intelligent Chemistry and Hefei National Laboratory, University of Science and Technology of China, Hefei, Anhui 230026, People's Republic of China
    • 3Department of Physics and Astronomy, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA

    • *These authors contributed equally to this work.
    • †Contact author: huijuansun@qdu.edu.cn
    • ‡Contact author: zhaojin@ustc.edu.cn

    Phys. Rev. B 113, 054517 – Published 20 February, 2026

    DOI: https://doi.org/10.1103/d6jl-c6k2

    Abstract

    Hydride superconductors under extreme pressure exhibit record-high critical temperatures as a result of their exceptionally strong electron-phonon coupling (EPC). To clarify how such strong EPC influences nonequilibrium carrier dynamics, ultrafast hot-electron relaxation in calcium hydrides (CaHn, n=2, 4, 6) was investigated using momentum-resolved first-principles quantum dynamics. A two-stage relaxation process was identified: an initial momentum relaxation, where phonons randomize electron momentum with little energy loss, followed by an energy relaxation dominated by optical phonon emission that transfers electronic energy into the lattice. With increasing EPC from semiconducting P63/mmc−CaH2 to superconducting Im3¯m−CaH6, both processes were found to be markedly accelerated. In the superconducting phase, the energy relaxation was completed within several tens of femtoseconds, demonstrating ultrafast energy transfer from electrons to the lattice. A fundamental regularity is thus revealed: while stronger EPC enhances Tc, it also governs an ultrafast channel for initial carrier thermalization and energy injection into the lattice following a perturbation. This defines a distinct early-stage microscopic pathway for energy redistribution in strongly coupled superconductors.

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