http://www.cnr.it/ontology/cnr/individuo/prodotto/ID191706

Ab initio thermal transport properties of nanostructures from density functional perturbation theory (Articolo in rivista)

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Ab initio thermal transport properties of nanostructures from density functional perturbation theory (Articolo in rivista) (literal)

Anno

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Alternative label

Arrigo Calzolari, Thushari Jayasekera, Ki Wook Kim and Marco Buongiorno Nardelli (2012)
Ab initio thermal transport properties of nanostructures from density functional perturbation theory
in Journal of physics. Condensed matter (Print); IOP Publishing Ltd. (Institute of Physics Publishing Ltd), "Bristol ; London" (Regno Unito)
(literal)

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Arrigo Calzolari, Thushari Jayasekera, Ki Wook Kim and Marco Buongiorno Nardelli (literal)

Pagina inizio

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Fast Track Communication, also selected as IOPselect, http://Select.iop.org (literal)

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Istituto Nanoscienze CNR-NANO S3 Center, I-41125 Modena, Italy Department of Physics, Southern Illinois University, Carbondale, IL 62901, USA Department of Electrical and Computer Engineering, North Carolina State University, Raleigh, NC 27695-7911, USA Department of Physics and Department of Chemistry, University of North Texas, Denton, TX 76203, USA CSMD, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA (literal)

Titolo

Ab initio thermal transport properties of nanostructures from density functional perturbation theory (literal)

Abstract

We present a comprehensive first-principles study of the thermal transport properties of low-dimensional nanostructures such as polymers and nanowires. An approach is introduced where the phonon quantum conductance is computed from the combination of accurate plane-wave density functional theory electronic structure calculations, the evaluation of the interatomic force constants through density functional perturbation theory for lattice dynamics, and the calculation of transport properties by a real-space Green's function method based on the Landauer formalism. This approach is computationally very efficient, can be straightforwardly implemented as a post-processing step in a standard electronic structure calculation (Quantum ESPRESSO and WanT in the present implementation), and allows us to directly link the thermal transport properties of a device to the coupling, dimensionality, and atomistic structure of the system. It provides invaluable insight into the mechanisms that govern heat flow at the nanoscale and paves the way to the fundamental understanding of phonon engineering in nanostructures. (literal)

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