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    Anomalous thermal transport in Li2Te by high-pressure enhanced four-phonon scattering

    Xingang Jiang1, Yongheng Li1, Xiaohan Liu2, Qi Ren1, Gang Tang2, and Jiawang Hong1,3,4

    Phys. Rev. B 113, 064309 – Published 18 February, 2026

    DOI: https://doi.org/10.1103/m3rc-9jn2

    Abstract

    High pressure typically enhances thermal conductivity by strengthening atomic interactions. However, PdS has recently been reported to exhibit an unusual pressure-induced suppression of thermal conductivity, which in turn leads to a remarkable enhancement in its thermoelectric performance at high pressure. These insights motivate the search for additional materials that exhibit anomalous thermal-transport behavior under high pressure. Here, we find that hydrostatic pressure induces an anomalous change in lattice thermal conductivity (κl) in antifluorite structure Li2Te by density-functional theory and phonon Boltzmann-transport calculations. The lattice thermal conductivity decreases monotonically under pressure, dropping by 72% to 1.99Wm−1K−1 at 40 GPa compared to ambient conditions. This anomalous behavior arises from the broadened acoustic branches and the enlarged acoustic-optical (a-o) phonon gap under high pressure, which together intensify phonon scattering. The enhanced anharmonicity under pressure is evidenced by both flattened frozen-phonon potentials and enhanced Grüneisen parameters. This work establishes Li2Te as a prototypical system for pressure-mediated thermal-transport tuning and highlights phonon scattering as a critical design parameter for engineering materials.

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