Regensburg 2013 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 58: Poster Session III (Solid-liquid interfaces; Scanning probe and other methods; Electronic structure theory; Spin-orbit interaction)

O 58.80: Poster

Mittwoch, 13. März 2013, 18:15–21:45, Poster B1

Thermal transport in Graphite and related materials from general third order density functional perturbation theory. — •Lorenzo Paulatto, Michele Lazzeri, Francesco Mauri, and Giorgia Fugallo — IMPMC - UPMC/CNRS, Paris, France

We use a novel generic implementation of the third order anharmonic density-functional perturbation theory to study the phonon-phonon interaction in monolayer and bilayer graphene and in bulk graphite. We describe the anharmonic effects in terms of widening of the phonon linewidth and as a phonon mean free path in the medium. We discuss the temperature and q-point dependency of the linewidth.

We estimate the phonon-driven thermal transport in the single-mode relaxation time approximation, for room temperature and higher, and compare it to graphene and pyrolytic graphite experiments.