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Title: First-principles analysis of anharmonic nuclear motion and thermal transport in thermoelectric materials

We show a first-principles approach for analyzing anharmonic properties of lattice vibrations in solids. We firstly extract harmonic and anharmonic force constants from accurate first-principles calculations based on the density functional theory. Using the many-body perturbation theory of phonons, we then estimate the phonon scattering probability due to anharmonic phonon-phonon interactions. We show the validity of the approach by computing the lattice thermal conductivity of Si, a typical covalent semiconductor, and selected thermoelectric materials PbTe and Bi{sub 2}Te{sub 3} based on the Boltzmann transport equation. We also show that the phonon lifetime and the lattice thermal conductivity of the high-temperature phase of SrTiO{sub 3} can be estimated by employing the perturbation theory on top of the solution of the self-consistent phonon equation.
Authors:
 [1] ;  [2] ;  [3]
  1. Department of Applied Physics, The University of Tokyo, Tokyo 113-8656 (Japan)
  2. Department of Physics, The University of Tokyo, Tokyo 113-0033 (Japan)
  3. (Japan)
Publication Date:
OSTI Identifier:
22499169
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1702; Journal Issue: 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BISMUTH TELLURIDES; BOLTZMANN EQUATION; DENSITY FUNCTIONAL METHOD; LATTICE VIBRATIONS; LEAD TELLURIDES; MANY-BODY PROBLEM; PERTURBATION THEORY; PHONONS; SEMICONDUCTOR MATERIALS; STRONTIUM TITANATES; TEMPERATURE RANGE 0400-1000 K; THERMAL CONDUCTIVITY; THERMOELECTRIC MATERIALS; TRANSPORT THEORY