First-principles study of electron transport through monatomic Al and Na wires

Nobuhiko Kobayashi, Mads Brandbyge, Masaru Tsukada

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    Abstract

    We present first-principles calculations of electron transport, in particular, the conduction channels of monatomic Al and Na atom wires bridged between metallic jellium electrodes. The electronic structures are calculated by the first-principles recursion-transfer matrix method, and the conduction channels are investigated using the eigenchannel decomposition (ECD) of the conductance, the local density of states (LDOS), and the current density. The ECD is different from the conventional decomposition of atomic orbitals, and the study of decomposed electronic structures is shown to be effective in clarifying the details of transport through atomic wires. We show channel transmissions, channel resolved LDOS, and channel resolved current density, and elucidate the number of conduction channels, the relation between atomic orbitals and the channels, and their dependency on the geometry of the atomic wire. We demonstrate that stretching of the bent wire can explain the mechanism of the increase of conductance of Al during the elongation of the contacts. The behavior of our calculated conductance and channel transmissions during the stretching process is in good agreement with the experimental data.
    Original languageEnglish
    JournalPhysical Review B Condensed Matter
    Volume62
    Issue number12
    Pages (from-to)8430-8437
    ISSN0163-1829
    DOIs
    Publication statusPublished - 2000

    Bibliographical note

    Copyright (2000) American Physical Society

    Keywords

    • MECHANICAL-PROPERTIES
    • ATOMIC-SIZE CONTACTS
    • ROOM-TEMPERATURE
    • 4 K
    • SINGLE-ATOM
    • GOLD NANOWIRES
    • POINT CONTACTS
    • SCALE METALLIC CONTACTS
    • SCANNING-TUNNELING-MICROSCOPY
    • CONDUCTANCE QUANTIZATION

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