Regensburg 2013 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 15: Poster Session

MM 15.24: Poster

Montag, 11. März 2013, 18:00–20:00, Poster E

DFT studies of the lattice thermal conductivity of thermoelectric materials — •René Moser¹, Mingxing Chen², and Raimund Podloucky¹ — ¹Department of Physical Chemistry, University of Vienna — ²Department of Physics, University of Wisconsin-Milwaukee

Thermoelectric materials are of technological and scientific interest because of their ability to convert a temperature gradient directly into electric energy. The efficiency of this process is defined by the figure-of-merit Z=TS² σ/κ which contains the Seebeck coefficient S, the electrical conductivity σ and the thermal conductivity κ at a given temperature T. A large Z is achieved by a large S and a small κ, which properties one tries to optimize. The total thermal conductivity κ=κ_el + κ_ph is the sum of the electronic contribution κ_el and the phonon mediated lattice thermal conductivity κ_ph. Here we focus on the first-principles modelling of κ_ph by a density functional (DFT) theory approach for the electronic structure and phonon properties in combination with Boltzmann’s transport theory. Results are presented and discussed for a selection of thermoelectric materials.

Supported by FWF, project nr. P24380.