Ab Initio Phonon Dispersions for PbTe

Details Ab Initio Phonon Dispersions for PbTe Ab Initio Phonon Dispersions for PbTe

2008-06-17

arxiv.org/abs/0806.2727v2

Solid State Communications 148, 417 (2008).

Physics

Condensed Matter

Materials Science

3 figures; typos corrected. Figure 1 replaced to correct label

Scientific paper

10.1016/j.ssc.2008.09.027

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 inrelation to the thermal conductivity of the material.

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