Conduction channels at finite bias in single-atom gold contacts

Mads Brandbyge, Nobuhiko Kobayashi, Masaru Tsukada

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    Abstract

    We consider the effect of a finite voltage bias on the conductance of single-atom gold contacts. We employ a nonorthogonal spn-tight-binding Hamiltonian combined with a local charge neutrality assumption. The conductance and charge distributions for finite bias are calculated using the nonequilibrium-Green-function formalism. We calculate the voltage drop through the contacts and find the main drop located near the negative electrode. We argue that this is due to the filled d-state resonances. The conduction is analyzed in terms of transmission eigenchannels and density of states of the eigenchannels projected onto tight-binding orbitals. We find a single almost fully transmitting channel with mainly s character for low bias while for high bias this channel becomes less transmitting and additional channels involving only d orbitals start to conduct.
    Original languageEnglish
    JournalPhysical Review B Condensed Matter
    Volume60
    Issue number24
    Pages (from-to)17064-17070
    ISSN0163-1829
    DOIs
    Publication statusPublished - 1999

    Bibliographical note

    Copyright (1999) by the American Physical Society.

    Keywords

    • TRANSITION
    • WIRES
    • SIGNATURE
    • DEFORMATION
    • MESOSCOPIC SYSTEMS
    • NANOWIRES
    • QUANTIZED CONDUCTANCE
    • RESISTANCE
    • SCALE METALLIC CONTACTS
    • SIZE CONTACTS

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