• Accepted Paper

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

Qingqing Zhang, Xiaolong Yang, Rui Wang, Zhenxiang Cheng, Xuewei Lv, Xianyong Ding, Peng Yu, and Xin Jin

Phys. Rev. B - Accepted 9 October, 2026

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

Abstract

Searching 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 and three- and four-phonon scattering. Due to their quasi-1D structure, these compounds exhibit pronounced thermal anisotropy. While the chaindirection (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 particle-like phonon transport and wave-like 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 particle-like contribution, particularly in compounds containing heavier halogens. Anharmonic phonon renormalization (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 (IFCs). 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.

Export citation

Export citation

Choose format for download:

Download Citation

If the author has provided any supplemental materials with this article they will be available upon publication of the version of record.

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation