51. The role of high-order anharmonicity and off-diagonal terms in thermal conductivity: a case study of multi-phase CsPbBr3
- Author
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Wang, Xiaoying, Gao, Zhibin, Zhu, Guimei, Ren, Jie, Hu, Lei, Sun, Jun, Ding, Xiangdong, Xia, Yi, and Li, Baowen
- Subjects
Condensed Matter - Materials Science ,Condensed Matter - Mesoscale and Nanoscale Physics ,Physics - Computational Physics - Abstract
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 wave-like tunneling of coherent phonons in ultralow and glass-like thermal conductivity in halide perovskites., Comment: 9 pages, 4 figures
- Published
- 2023
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