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    Strong dimensionality dependence and effect of weak magnetic order on lattice thermal transport in CrI3

    Chunfeng Cui1, Yuwen Zhang1,2,*, Qiao Chen1, Yonghe Deng1, Chao Tang3, Chaoyu He3, Jin Li3, and Tao Ouyang3,†

    • *Contact author: yuwenzhang@eitech.edu.cn
    • †Contact author: ouyangtao@xtu.edu.cn

    Phys. Rev. B 114, 094424 – Published 19 August, 2026

    DOI: https://doi.org/10.1103/vjj7-t4dw

    Abstract

    Understanding lattice thermal transport in magnetic materials is crucial for their application in spintronic devices. However, the effects of dimensionality and magnetic order and disorder on phonon heat transport remain under debate. Here, we systematically investigate the lattice thermal conductivity κℓ of monolayer, bilayer, and bulk CrI3 in both ferromagnetic (FM) and paramagnetic (PM) phases by developing an integrated computational framework that combines a type-differentiated moment tensor potential with the phonon Boltzmann transport equation. In this framework, spin-up and spin-down Cr atoms are explicitly distinguished, enabling the PM phase to be accurately described as a disordered local-moment state rather than as a nonmagnetic approximation. The results demonstrate that κℓ in CrI3 exhibits a strong dimensional dependence. At 300 K, κℓ decreases monotonically from monolayer to bulk in both FM and PM phases, with the reduction reaching as high as 53% and 55%, respectively. Such pronounced suppression is mainly caused by the weakening of low-frequency heat-carrying phonons, shortened phonon lifetimes, and reduced mean free paths. In contrast, the impact of magnetic disorder on thermal transport is found to be relatively weak, leading to only a 9%–14% reduction in κℓ. This weak dependence is consistent with the small differences in both harmonic and anharmonic interatomic force constants between the FM and PM phases, as well as the weak magnetic exchange interactions in CrI3. Our results provide a clear microscopic understanding of coupled spin-lattice thermal transport and establish an efficient computational framework. This framework enables reliable prediction of thermal transport properties in complex magnetic phases and holds promise for promoting the development of energy-efficient magnetic devices for information processing and storage.

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