Ab initio phonon dispersions for PbTe

We report first principles calculations of the phonon dispersions of PbTe both for its observed structure and under compression. At the experimental lattice parameter we find a near instability of the optic branch at the zone center, in accord with experimental observations. This hardens quickly towards the zone boundary. There is also a very strong volume dependence of this mode, which is rapidly driven away from an instability by compression. These results are discussed in relation to the thermal conductivity of the material. (C) 2008 Elsevier Ltd. All rights reserved.