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Physical Review B

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Thermal conductivity


We investigate the influence of three- and four-phonon scattering, perturbative anharmonic phonon renormalization, and off-diagonal terms of coherent phonons on the thermal conductivity of CsPbBr3 phase change perovskite, by using advanced implementations and first-principles simulations. Our study spans a wide temperature range covering the entire structural spectrum. Notably, we demonstrate that the interactions between acoustic and optical phonons result in contrasting trends of phonon frequency shifts for the high-lying optical phonons in orthorhombic and cubic CsPbBr3 as temperature varies. Our findings highlight the significance of wavelike tunneling of coherent phonons in ultralow and glasslike thermal conductivity in halide perovskites.


© Copyright the author(s) 2023



This is the author’s version of a work that was accepted for publication. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published as: Wang, X., Gao, Z., Zhu, G., Ren, J., Hu, L., Sun, J., ... & Li, B. (2023). Role of high-order anharmonicity and off-diagonal terms in thermal conductivity: A case study of multiphase CsPbBr 3. Physical Review B, 107(21), 214308.



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