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

2005/05/31 by Magnus Paulsson, Thomas Frederiksen, Mads Brandbyge · 5 citations
Engineering · Physics and Astronomy · #Molecular Junctions and Nanostructures #Nanowire Synthesis and Applications #Quantum and electron transport phenomena #cond-mat.mes-hall

paper · pdf · doi:10.1103/physrevb.72.201101

published as PRB 72, 201101(R), 2005 · 5 pages, 3 figures

openalex publication_date 2005/11/28 · arxiv created 2005/11/30 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01

Abstract

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.

Citations

• Inelastic Scattering and Local Heating in Atomic Gold Wires

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