The effect of different isolated defects on the phonon transmission through C nanotubes, was computed by using an ab initio density functional approach. The problem of translational and rotational invariance fulfilment in the non-periodic system was solved via a Lagrange-multiplier symmetrization technique. The need for an ab initio approach was illustrated for the case of phonon transmission through a N substitutional impurity, for which no reliable empirical interatomic potentials exist. This opened a path for the accurate parameter-free study of phonon transport through general systems with arbitrary composition and structure, without any need for semi-empirical potential descriptions.

Phonon Transmission Through Defects in Carbon Nanotubes from First Principles. N.Mingo, D.A.Stewart, D.A.Broido, D.Srivastava: Physical Review B, 2008, 77[3], 033418 (4pp)