The effect of various isolated defects upon phonon transmission through carbon nanotubes was computed using an ab initio density functional approach. The problem of translational and rotational invariance in the non-periodic system was solved using a Lagrange-multiplier symmetrization technique. The need for an ab initio approach was illustrated for the case of phonon transmission through a nitrogen substitutional impurity, for which no reliable empirical interatomic potentials existed. This provided an avenue for the accurate parameter-free study of phonon transport through general systems of arbitrary composition and structure, without any need for a semi-empirical potential description.

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