期刊
APPLIED PHYSICS LETTERS
卷 113, 期 7, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.5040887
关键词
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资金
- Laboratory Directed Research and Development (LDRD) from Argonne National Laboratory
- Office of Science, of the U.S. Department of Energy [DE-AC02-06CH11357]
- Midwest Integrated Center for Computational Materials (MICCoM) as part of the Computational Materials Sciences Program - U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division [5J-30161-0010A]
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
We perform a first-principles study of lattice thermal transport in PbTe by explicitly considering anharmonicity up to 4th order. To determine the temperature-dependent lattice constant of PbTe beyond quasiharmonic approximation, we introduce a simple yet effective scheme to account for anharmonic phonon renormalization at finite temperature. Moreover, we explicitly compute moderesolved phonon lifetimes by including both three- and four-phonon scatterings. We find that (1) anharmonic phonon renormalization leads to strong vibrational frequency shifts which improve the agreement between simulated and experimental lattice constants; (2) these frequency shifts lead to a significant increase in lattice thermal conductivity (kappa(l)) because of reduced phonon scattering phase space; and (3) four-phonon scatterings are responsible for severe reduction in kappa(l) on top of three-phonon scatterings, making kappa(l) consistent with experiments. Our results suggest that the predicted kappa(l) and its temperature dependence without considering thermal expansion, anharmonic phonon renormalization and four-phonon scatterings could accidentally agree with experiments due to error cancellation. Our study not only deepens the understanding of lattice thermal transport in PbTe but also exemplifies a widely applicable approach to investigate lattice dynamics and thermal transport properties from first-principles calculations including high-order anharmonicity. Published by AIP Publishing.
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