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Modeling inelastic phonon scattering in atomic- and molecular-wire junctions
Högskolan i Kalmar, Naturvetenskapliga institutionen.
2005 (engelsk)Inngår i: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 72, nr 20, artikkel-id 201101Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

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.

sted, utgiver, år, opplag, sider
2005. Vol. 72, nr 20, artikkel-id 201101
HSV kategori
Forskningsprogram
Naturvetenskap, Fysik
Identifikatorer
URN: urn:nbn:se:lnu:diva-2353DOI: 10.1103/PhysRevB.72.201101OAI: oai:DiVA.org:lnu-2353DiVA, id: diva2:309439
Tilgjengelig fra: 2010-04-07 Laget: 2010-04-07 Sist oppdatert: 2017-12-12bibliografisk kontrollert

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