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    Lattice thermal conductivity of LiNbO3 considering high-order anharmonicity and phonon mutual coherence channel

    Zhuo Ju1,*, Zheng Chang2,*, Nian Xiao1, Xin Qian3, Yan Zhou1,†, and Dengke Ma1,‡

    • *These authors contributed equally to this work.
    • †Contact author: yan.zhou@nnu.edu.cn
    • ‡Contact author: dkma@njnu.edu.cn

    Phys. Rev. Applied 24, 024035 – Published 14 August, 2025

    DOI: https://doi.org/10.1103/gp7t-klvy

    Abstract

    Because of its exceptional optical and nonlinear properties, LiNbO3 has been widely adopted as a key semiconductor for optical communications, where effective thermal management is vital to ensure device performance and reliability. This study investigates the thermal conductivity of LiNbO3 based on ab initio calculations. By considering the contribution of wavelike phonons and the effect of four-phonon scattering, the calculated thermal conductivity of LiNbO3 at 300 K is 4.54Wm−1K−1, which matches the experimental value of 4.63Wm−1K−1. Wavelike mutually coherent phonons contribute significantly to thermal transport, with contributions as high as 25.6% to the total thermal conductivity at 900 K. Four-phonon scattering exhibits a limited but non-negligible impact on thermal conductivity, resulting in a reduction of 4.02%. Spectral analysis reveals that, for particlelike phonons, low-frequency modes from 0 to 6 THz contribute 81.5% to the thermal conductivity. This study clarifies phonon transport mechanisms in LiNbO3, offering valuable guidance for device design.

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