Ab Initio Phonon Dispersions for PbTe

Jiming An; Alaska Subedi; David J. Singh

doi:10.1016/j.ssc.2008.09.027

Ab Initio Phonon Dispersions for PbTe

Materials Science 2008-10-27 v2

Authors: Jiming An , Alaska Subedi , David J. Singh

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Abstract

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.

Keywords

phonon phonon modes and lattice dynamics phonon physics

Cite

@article{arxiv.0806.2727,
  title  = {Ab Initio Phonon Dispersions for PbTe},
  author = {Jiming An and Alaska Subedi and David J. Singh},
  journal= {arXiv preprint arXiv:0806.2727},
  year   = {2008}
}

Comments

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

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