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

Research output: Contribution to journalJournal article – Annual report year: 2005Researchpeer-review

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Modeling inelastic phonon scattering in atomic- and molecular-wire junctions. / Paulsson, Magnus; Frederiksen, Thomas; Brandbyge, Mads.

In: Physical Review B Condensed Matter, Vol. 72, No. 20, 2005, p. 201101.

Research output: Contribution to journalJournal article – Annual report year: 2005Researchpeer-review

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@article{b23faa0f69bf4a1b87d9063bb3c3ef6d,
title = "Modeling inelastic phonon scattering in atomic- and molecular-wire junctions",
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.",
author = "Magnus Paulsson and Thomas Frederiksen and Mads Brandbyge",
note = "Copyright 2005 American Physical Society",
year = "2005",
doi = "10.1103/PhysRevB.72.201101",
language = "English",
volume = "72",
pages = "201101",
journal = "Physical Review B (Condensed Matter and Materials Physics)",
issn = "1098-0121",
publisher = "American Physical Society",
number = "20",

}

RIS

TY - JOUR

T1 - Modeling inelastic phonon scattering in atomic- and molecular-wire junctions

AU - Paulsson, Magnus

AU - Frederiksen, Thomas

AU - Brandbyge, Mads

N1 - Copyright 2005 American Physical Society

PY - 2005

Y1 - 2005

N2 - 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.

AB - 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.

U2 - 10.1103/PhysRevB.72.201101

DO - 10.1103/PhysRevB.72.201101

M3 - Journal article

VL - 72

SP - 201101

JO - Physical Review B (Condensed Matter and Materials Physics)

JF - Physical Review B (Condensed Matter and Materials Physics)

SN - 1098-0121

IS - 20

ER -