Nonperturbative phonon scatterings and the two-channel thermal transport in Tl3VSe4

Zeng, Zezhu; Zhang, Cunzhi; Xia, Yi; Fan, Zheyong; Wolverton, Chris; Chen, Yue

doi:10.1103/physrevb.103.224307

Nonperturbative phonon scatterings and the two-channel thermal transport in ${Tl}_{3} {VSe}_{4}$

Journal Article · Mon Jun 21 00:00:00 EDT 2021 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.103.224307· OSTI ID:1851940

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Univ. of Hong Kong, Pokfulam (Hong Kong); OSTI
Univ. of Hong Kong, Pokfulam (Hong Kong)
Northwestern Univ., Evanston, IL (United States)
Aalto Univ., Otaniemi (Finland)

We review the role of nonperturbative phonon scattering in strongly anharmonic materials having ultralow lattice thermal conductivity with unusual temperature dependence. We take Tl₃VSe₄ as an example and investigate its lattice dynamics using perturbation theory (PT) up to the fourth order and molecular dynamics (MD) with a machine-learning potential. We find distinct differences of phonon linewidth between PT and MD in the whole Brillouin zone. The comparison between the theoretical phonon linewidths and experiments suggests that PT severely underestimates the phonon scatterings, even when the fourth-order anharmonicity is included. Moreover, we extend our calculations to higher temperatures and evaluate the two-channel thermal conductivity based on the unified theory developed by Simoncelli et al. [Nat. Phys. 15, 809 (2019)]. We find a crucial coherence contribution to the total thermal conductivity at high temperatures. Our results pave the path for future studies of phonon properties and lattice thermal conductivities of strongly anharmonic crystals beyond the conventional PT realm.

View Accepted Manuscript (DOE)

Research Organization:: Northwestern University, Evanston, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0014520

OSTI ID:: 1851940

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 22 Vol. 103; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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