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

被引：189

作者：

Paulsson, M ^{[1
]}

Frederiksen, T ^{[1
]}

Brandbyge, M ^{[1
]}

机构：

[1] Tech Univ Denmark, NanoDTU, MIC, Dept Micro & Nanotechnol, DK-2800 Lyngby, Denmark

来源：

PHYSICAL REVIEW B | 2005年 / 72卷 / 20期

关键词：

D O I：

10.1103/PhysRevB.72.201101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：4

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