The temperature-dependent phonon thermal transport in CuInTe2 is investigated by considering lattice thermal expansion, temperature-dependent anharmonicity, higher-order phonon–phonon interactions, and phonon renormalization with input from first-principles based density functional theory calculations. Incorporating these higher-order temperature-dependent effects reveals that the thermal conductivity varies with temperature as T−1.59 consistent with experimental measurements ranging from T−1.62 to T−1.78. Using the lowest-order theory or only temperature-dependent interatomic force constants or four-phonon scattering resulted in a wrong description of thermal transport physics.

中文翻译：

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重新审视 CuInTe2 中的热传输：温度依赖性非谐性和高阶声子-声子相互作用的作用


通过考虑晶格热膨胀、温度相关的非谐性、高阶声子-声子相互作用以及基于第一性原理的密度泛函理论计算的声子重正化，研究了 CuInTe2 中与温度相关的声子热传输。结合这些高阶温度相关效应表明，热导率随温度变化为 T−1.59，与 T−1.62 至 T−1.78 范围内的实验测量结果一致。使用最低阶理论或仅使用与温度相关的原子间力常数或四声子散射会导致对热传输物理的错误描述。