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    Anharmonic lattice dynamics and coherent phonon tunneling driven nonmonotonic thermal transport in quasi-one-dimensional BeX2 (X=Cl,Br,I)

    Qingqing Zhang1, Xiaolong Yang2,3, Rui Wang2,3, Zhenxiang Cheng4, Xuewei Lv5, Xianyong Ding1,*, Peng Yu1,†, and Xin Jin1,‡

    • 1College of Physics and Optoelectronic Engineering, Chongqing Normal University, Chongqing 401331, People's Republic of China
    • 2College of Physics, Chongqing Key Laboratory for Strongly Coupled Physics, Chongqing University, Chongqing 401331, People's Republic of China
    • 3College of Physics, and Center of Quantum Materials and Devices, Chongqing University, Chongqing 401331, People's Republic of China
    • 4Institute for Superconducting and Electronic Materials Faculty of Engineering and Information Sciences University of Wollongong, Innovation Campus, Squires Way, North Wollongong, New South Wales 2500, Australia
    • 5College of Materials Science and Engineering, Chongqing University, Chongqing 400044, People's Republic of China

    • *Contact author: dingxianyong@cqnu.edu.cn
    • †Contact author: pengyu@cqnu.edu.cn
    • ‡Contact author: jinxin931215@163.com

    Phys. Rev. B 114, 204313 – Published 26 October, 2026

    DOI: https://doi.org/10.1103/kncj-xhrf

    Abstract

    Searching for and designing materials with ultralow thermal conductivity is vital for thermoelectrics and thermal management. Using first-principles calculations and a unified theory of thermal transport, we systematically investigate the lattice dynamics of orthorhombic BeX2 (X = Cl, Br, I), accounting for anharmonic phonon renormalization (APR) and three- and four-phonon scattering. Due to their quasi-one-dimensional (quasi-1D) structure, these compounds exhibit pronounced thermal anisotropy. While the chain-direction (a axis) lattice thermal conductivity (κL) follows a standard 1/T scaling, the transverse (b and c axes) κL shows anomalous nonmonotonic temperature dependence. This behavior originates from competition between particlelike phonon transport and wavelike coherent phonon transport. With increasing temperature, enhanced phonon scattering broadens the phonon linewidths, increases the spectral overlap between neighboring modes, and strengthens the off-diagonal coupling, thereby promoting the coherent transport channel, which eventually dominates κL. Four-phonon scattering substantially suppresses the particlelike contribution, particularly in compounds containing heavier halogens. APR hardens selected low-frequency acoustic modes and increases the corresponding direction-resolved phonon group velocities, but it also modifies the anharmonic scattering rates and phonon lifetimes through the temperature-dependent interatomic force constants. The synergistic effect of APR on κL is therefore direction dependent and reflects competition between these harmonic and anharmonic factors. Overall, our findings elucidate the interplay between coherent phonon tunneling and higher-order anharmonicity in quasi-1D BeX2 and provide theoretical guidance for thermal management and the design of ultralow thermal conductivity materials.

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