Lattice dynamics and thermal transport of PbTe under high pressure

Ruihuan Cheng, Xingchen Shen, Stefan Klotz, Zezhu Zeng, Zehua Li, Alexandre Ivanov, Yu Xiao, Li-Dong Zhao, Frank Weber, and Yue Chen

Phys. Rev. B 108, 104306 – Published 7 September 2023

Abstract

Understanding the high-pressure lattice dynamics is crucial to modulate the thermal transport in thermoelectric materials beyond the ambient environment. Herein, using molecular dynamics simulations in combination with an accurate machine-learning interatomic potential, we find the well-known double-peak feature of the transverse-optical (TO) mode in PbTe gradually vanishes when pressure is enhanced. An anomalous nonmonotonic pressure dependence of the frequency of the transverse-acoustic phonon in PbTe is computationally reproduced. The longitudinal-acoustic, longitudinal-optical, and TO phonons harden as expected when pressure increases. The theoretical results are compared with inelastic neutron scattering experimental data. We have also calculated the pressure-dependent lattice thermal conductivity and revealed the phonon transport mechanisms.

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Received 17 May 2023
Revised 28 July 2023
Accepted 29 August 2023

DOI:https://doi.org/10.1103/PhysRevB.108.104306

Physics Subject Headings (PhySH)

Anharmonic lattice dynamics Optical phonons Thermal conductivity

Density functional calculations Inelastic neutron scattering Molecular dynamics

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Ruihuan Cheng ^1,*, Xingchen Shen ^2,*, Stefan Klotz³, Zezhu Zeng¹, Zehua Li ^2,4, Alexandre Ivanov⁵, Yu Xiao ⁶, Li-Dong Zhao ⁶, Frank Weber ^2,†, and Yue Chen ^1,‡

¹Department of Mechanical Engineering, The University of Hong Kong, Pokfulam Road, Hong Kong SAR, China
²Institute for Quantum Materials and Technologies, Karlsruhe Institute of Technology, 76021 Karlsruhe, Germany
³Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, CNRS UMR 7590, Sorbonne Université, 4 Place Jussieu, F-75252 Paris, France
⁴Department of Inorganic Chemistry, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin 14195, Germany
⁵Institut Laue-Langevin, 71 Avenue des Martyrs CS 20156, 38042 Grenoble Cedex 9, France
⁶School of Materials Science and Engineering, Beihang University, Beijing 100191, China

^*These authors contributed equally to this work.
^†frank.weber@kit.edu
^‡yuechen@hku.hk

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Issue

Vol. 108, Iss. 10 — 1 September 2023

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