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Phonon transmission through defects in carbon nanotubes from first principles

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Mingo, Natalio; Stewart, Derek A; Broido, David A; Srivastava, Deepak
Abstract
We compute the effect of different isolated defects on the phonon transmission through carbon nanotubes,
using an ab initio density functional approach. The problem of translational and rotational invariance fulfillment
in the nonperiodic system is solved via a Lagrange-multiplier symmetrization technique. The need for an
ab initio approach is illustrated for the case of phonon transmission through a nitrogen substitutional impurity,
for which no reliable empirical interatomic potentials exist. This opens an avenue for the accurate parameterfree
study of phonon transport through general systems with arbitrary composition and structure, without any
need for semiempirical potential descriptions.
Description
The original published version of this article may be found on the Physical Review B website:
http://dx.doi.org/10.1103/PhysRevB.77.033418
Copyright (2008) American Physical Society
Date Issued
2008-01-30Publisher
American Physical Society
Subject
nanotube; phonon transmission; density functional theory; thermal conductance
Previously Published As
N. Mingo, D. A. Stewart, D. A. Broido, and D. Srivastava, Physical Review B, 77, 033418 (2008)
Type
article