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

Publication: Research - peer-reviewJournal article – Annual report year: 2005

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Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the nonequilibrium Green's function method. The accuracy is demonstrated with a first-principles calculation on an atomic gold wire. Quantitative agreement between the full nonequilibrium 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 nonequilibrium 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.
Original languageEnglish
JournalPhysical Review B (Condensed Matter and Materials Physics)
Issue number20
Pages (from-to)201101
StatePublished - 2005

Bibliographical note

Copyright 2005 American Physical Society

CitationsWeb of Science® Times Cited: 135
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ID: 4761757