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    Particlelike versus wavelike phonon thermal transport across phase transition in NaNbO3

    Yufan Liu1, Chao Wu1, Wei Liu1, Qiye Zheng2, Yu Wu1,*, Yunfei Chen3, and Chenhan Liu1,4,†

    • 1Advanced Thermal Management Technology and Functional Materials Laboratory, School of Energy and Mechanical Engineering, Nanjing Normal University, Nanjing 210023, People’s Republic of China
    • 2Department of Mechanical and Aerospace Engineering, The Hong Kong University of Science and Technology, Clear Water Bay, Kowloon, Hong Kong
    • 3Jiangsu Key Laboratory for Design and Manufacture of Micro-Nano Biomedical Instruments, School of Mechanical Engineering, Southeast University, Nanjing 211100, People’s Republic of China
    • 4Ministry of Education Key Laboratory of NSLSCS, Nanjing Normal University, Nanjing 210023, People’s Republic of China

    • *Contact author: wuyu@njnu.edu.cn
    • †Contact author: chenhanliu@njnu.edu.cn

    Phys. Rev. B 113, 224308 – Published 15 June, 2026

    DOI: https://doi.org/10.1103/73xy-k7cy

    Abstract

    Antiferroelectrics (AFEs) are promising thermal-switching materials due to their large primitive-cell change. Using first-principles calculations combined with the temperature-dependent effective potential method and the Wigner transport equation, in this work, we systematically study lattice thermal conductivity (κL) switching in NaNbO3 across its ferroelectric (FE, R3c), AFE (Pca21), and paraelectric (PE, Pm−3m) phases. Results reveal sharp discontinuities in κL at phase transitions, with a maximum switching ratio of 2.8 during the AFE–PE transition, governed primarily by particlelike conductivity (κp) via abrupt phonon lifetime changes. Interestingly, in the Pca21 phase, wavelike conductivity (κc) contributes up to 60% of κL, far exceeding its share (<25%) in other phases. The underlying mechanism is the strong coherent coupling among high-frequency near-degenerate phonon pairs. Meanwhile, the low symmetry of the Pca21 phase suppresses phonon lifetimes, reducing κp. These findings highlight the roles of κp in phase-transition engineering of NaNbO3 and κc in strongly anharmonic systems, offering theoretical guidance for designing high-performance thermal switches via phase engineering.

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