Phonon transmission through defects in carbon nanotubes from first principles

N. Mingo, D. A. Stewart, D. A. Broido, and D. Srivastava
Phys. Rev. B 77, 033418 – Published 30 January 2008

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 parameter-free study of phonon transport through general systems with arbitrary composition and structure, without any need for semiempirical potential descriptions.

  • Figure
  • Received 8 June 2007

DOI:https://doi.org/10.1103/PhysRevB.77.033418

©2008 American Physical Society

Authors & Affiliations

N. Mingo1,2, D. A. Stewart3, D. A. Broido4, and D. Srivastava2

  • 1CEA-Grenoble, 17 rue des Martyrs, 38000 Grenoble, France
  • 2University of California at Santa Cruz, Santa Cruz, California 95064, USA
  • 3Cornell Nanoscale Facility, Cornell University, Ithaca, New York 14853, USA
  • 4Department of Physics, Boston College, Chestnut Hill, Massachusetts 02467, USA

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Issue

Vol. 77, Iss. 3 — 15 January 2008

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