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Distributions of phonon lifetimes in Brillouin zones

Atsushi Togo, Laurent Chaput, and Isao Tanaka
Phys. Rev. B 91, 094306 – Published 20 March 2015

Abstract

Lattice thermal conductivities of zincblende- and wurtzite-type compounds with 33 combinations of elements are calculated with the single-mode relaxation-time approximation and a full solution of the linearized phonon Boltzmann equation from first-principles anharmonic lattice dynamics calculations. In nine zincblende-type compounds, distributions of phonon linewidths (inverse phonon lifetimes) are discussed in detail. The phonon linewidths vary nonsmoothly with respect to wave vector, which is explained from the imaginary parts of the self-energies. It is presented that detailed combination of phonon-phonon interaction strength and three-phonon selection rule is critically important to determine phonon lifetime for these compounds. This indicates difficulty to predict phonon lifetime quantitatively without anharmonic force constants. However, it is shown that joint density of states weighted by phonon numbers, which is calculated only from harmonic force constants, can be potentially used for a screening of the lattice thermal conductivity of materials.

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  • Received 4 January 2015
  • Revised 5 March 2015

DOI:https://doi.org/10.1103/PhysRevB.91.094306

©2015 American Physical Society

Authors & Affiliations

Atsushi Togo1,*, Laurent Chaput2, and Isao Tanaka1,3,4

  • 1Center for Elements Strategy Initiative for Structural Materials, Kyoto University, Sakyo, Kyoto 606-8501, Japan
  • 2Institut Jean Lamour, UMR CNRS 7198, Université de Lorraine, Boulevard des Aiguillettes, BP 70239, 54506 Vandoeuvre Les Nancy Cedex, France
  • 3Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan
  • 4Nanostructures Research Laboratory, Japan Fine Ceramics Center, Atsuta, Nagoya 456-8587, Japan

  • *togo.atsushi@gmail.com

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Issue

Vol. 91, Iss. 9 — 1 March 2015

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