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dc.contributor.authorMingo, Natalio
dc.contributor.authorStewart, Derek A
dc.contributor.authorBroido, David A
dc.contributor.authorSrivastava, Deepak
dc.identifier.citationN. Mingo, D. A. Stewart, D. A. Broido, and D. Srivastava, Physical Review B, 77, 033418 (2008)en_US
dc.identifier.otherDOI: 10.1103/PhysRevB.77.033418
dc.descriptionThe original published version of this article may be found on the Physical Review B website: Copyright (2008) American Physical Societyen_US
dc.description.abstractWe 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.en_US
dc.publisherAmerican Physical Societyen_US
dc.subjectphonon transmissionen_US
dc.subjectdensity functional theoryen_US
dc.subjectthermal conductanceen_US
dc.titlePhonon transmission through defects in carbon nanotubes from first principlesen_US

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