Origin of current-induced forces in an atomic gold  wire: A first-principles study

Mads Brandbyge; Kurt Stokbro; Jeremy Philip Taylor; José-Luis Mozos; Pablo Ordejó

doi:10.1103/PhysRevB.67.193104

Origin of current-induced forces in an atomic gold wire: A first-principles study

Mads Brandbyge, Kurt Stokbro, Jeremy Philip Taylor, José-Luis Mozos, Pablo Ordejó

CSIC

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Abstract

We address the microscopic origin of the current-induced forces by analyzing results of first principles density functional calculations of atomic gold wires connected to two gold electrodes with different electrochemical potentials. We find that current induced forces are closely related to the chemical bonding, and arise from the rearrangement of bond charge due to the current flow. We explain the current induced bond weakening/strengthening by introducing bond charges decomposed into electrode components.

Original language	English
Journal	Physical Review B Condensed Matter
Volume	67
Issue number	19
Pages (from-to)	193104
ISSN	0163-1829
DOIs	https://doi.org/10.1103/PhysRevB.67.193104
Publication status	Published - 2003

Bibliographical note

Copyright (2003) American Physical Society

Keywords

ELECTRONIC POPULATION ANALYSIS
LCAO
MOLECULAR WAVE FUNCTIONS

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abstract = "We address the microscopic origin of the current-induced forces by analyzing results of first principles density functional calculations of atomic gold wires connected to two gold electrodes with different electrochemical potentials. We find that current induced forces are closely related to the chemical bonding, and arise from the rearrangement of bond charge due to the current flow. We explain the current induced bond weakening/strengthening by introducing bond charges decomposed into electrode components.",

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AU - Ordejó, Pablo

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AB - We address the microscopic origin of the current-induced forces by analyzing results of first principles density functional calculations of atomic gold wires connected to two gold electrodes with different electrochemical potentials. We find that current induced forces are closely related to the chemical bonding, and arise from the rearrangement of bond charge due to the current flow. We explain the current induced bond weakening/strengthening by introducing bond charges decomposed into electrode components.

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KW - MOLECULAR WAVE FUNCTIONS

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