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

Journal Article · Thu Dec 31 00:00:00 EST 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4938871· OSTI ID:22499169

Tadano, Terumasa ^[1]; Tsuneyuki, Shinji ^[2]

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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)

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.

• OSTI ID: 22499169
• Journal Information: AIP Conference Proceedings, Vol. 1702, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

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