Modeling inelastic phonon scattering in atomic- and molecular-wire junctions

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dc.creatorPaulsson, Magnus
dc.creatorFrederiksen, Thomas
dc.creatorBrandbyge, Mads
dc.date2005-05-19
dc.date2005-11-30
dc.date.accessioned2026-07-07T06:37:48Z
dc.date.available2026-07-07T06:37:48Z
dc.descriptionComputationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on an atomic gold wire. Quantitative agreement between the full non-equilibrium Green's function calculation and the newly derived expressions is obtained while simplifying the computational burden by several orders of magnitude. In addition, analytical models provide intuitive understanding of the conductance including non-equilibrium heating and provide a convenient way of parameterizing the physics. This is exemplified by fitting the expressions to the experimentally observed conductances through both an atomic gold wire and a hydrogen molecule.
dc.description5 pages, 3 figures
dc.identifierhttps://arxiv.org/abs/cond-mat/0505473
dc.identifierhttp://arxiv.org/abs/cond-mat/0505473
dc.identifierPRB 72, 201101(R), 2005
dc.identifierdoi:10.1103/PhysRevB.72.201101
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/100522
dc.subjectMesoscale and Nanoscale Physics
dc.titleModeling inelastic phonon scattering in atomic- and molecular-wire junctions
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