Revisiting lattice thermal transport in PbTe: The crucial role of quartic anharmonicity

Xia, Yi

doi:10.1063/1.5040887

Title: Revisiting lattice thermal transport in PbTe: The crucial role of quartic anharmonicity

Journal Article · 12 August 2018 · Applied Physics Letters

DOI: https://doi.org/10.1063/1.5040887 · OSTI ID:1472120

Xia, Yi ^[1]

Univ. of California, Los Angeles, CA (United States); Argonne National Lab. (ANL), Argonne, IL (United States)

Here, 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 mode-resolved 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 (κ_l) because of reduced phonon scattering phase space; and (3) four-phonon scatterings are responsible for severe reduction in κ_l on top of three-phonon scatterings, making κ_l consistent with experiments. Our results suggest that the predicted κ_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.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: Midwest Integrated Center for Computational Materials (MICCoM); USDOE; USDOE Office of Science; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1472120

Journal Information:: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 7 Vol. 113; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Revisiting lattice thermal transport in PbTe: The crucial role of quartic anharmonicity

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