Atomistic theory for the damping of vibrational modes in monoatomic gold chains

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    Abstract

    We develop a computational method for evaluating the damping of vibrational modes in monatomic metallic chains suspended between bulk crystals under external strain. The damping is due to the coupling between the chain and contact modes and the phonons in the bulk substrates. The geometry of the atoms forming the contact is taken into account. The dynamical matrix is computed with density-functional theory in the atomic chain and the contacts using finite atomic displacements while an empirical method is employed for the bulk substrate. As a specific example, we present results for the experimentally realized case of gold chains in two different crystallographic directions. The range of the computed damping rates confirms the estimates obtained by fits to experimental data [T. Frederiksen et al., Phys. Rev. B 75, 205413 (2007)]. Our method indicates that an order-of-magnitude variation in the harmonic damping is possible even for relatively small changes in the strain. Such detailed insight is necessary for a quantitative analysis of damping in metallic atomic chains and in explaining the rich phenomenology seen in the experiments.
    Original languageEnglish
    JournalPhysical Review B Condensed Matter
    Volume80
    Issue number4
    Pages (from-to)045427
    ISSN0163-1829
    DOIs
    Publication statusPublished - 2009

    Bibliographical note

    Copyright 2009 American Physical Society

    Keywords

    • ELECTRONIC-PROPERTIES
    • TRANSPORT
    • WIRES
    • NANOWIRES
    • CONDUCTORS
    • STABILITY
    • CONTACTS
    • BREAK
    • JUNCTIONS

    Cite this

    @article{940fa3eb3a5e409e85d0589916d62776,
    title = "Atomistic theory for the damping of vibrational modes in monoatomic gold chains",
    abstract = "We develop a computational method for evaluating the damping of vibrational modes in monatomic metallic chains suspended between bulk crystals under external strain. The damping is due to the coupling between the chain and contact modes and the phonons in the bulk substrates. The geometry of the atoms forming the contact is taken into account. The dynamical matrix is computed with density-functional theory in the atomic chain and the contacts using finite atomic displacements while an empirical method is employed for the bulk substrate. As a specific example, we present results for the experimentally realized case of gold chains in two different crystallographic directions. The range of the computed damping rates confirms the estimates obtained by fits to experimental data [T. Frederiksen et al., Phys. Rev. B 75, 205413 (2007)]. Our method indicates that an order-of-magnitude variation in the harmonic damping is possible even for relatively small changes in the strain. Such detailed insight is necessary for a quantitative analysis of damping in metallic atomic chains and in explaining the rich phenomenology seen in the experiments.",
    keywords = "ELECTRONIC-PROPERTIES, TRANSPORT, WIRES, NANOWIRES, CONDUCTORS, STABILITY, CONTACTS, BREAK, JUNCTIONS",
    author = "Mads Engelund and Mads Brandbyge and Antti-Pekka Jauho",
    note = "Copyright 2009 American Physical Society",
    year = "2009",
    doi = "10.1103/PhysRevB.80.045427",
    language = "English",
    volume = "80",
    pages = "045427",
    journal = "Physical Review B (Condensed Matter and Materials Physics)",
    issn = "1098-0121",
    publisher = "American Physical Society",
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    Atomistic theory for the damping of vibrational modes in monoatomic gold chains. / Engelund, Mads; Brandbyge, Mads; Jauho, Antti-Pekka.

    In: Physical Review B Condensed Matter, Vol. 80, No. 4, 2009, p. 045427.

    Research output: Contribution to journalJournal articleResearchpeer-review

    TY - JOUR

    T1 - Atomistic theory for the damping of vibrational modes in monoatomic gold chains

    AU - Engelund, Mads

    AU - Brandbyge, Mads

    AU - Jauho, Antti-Pekka

    N1 - Copyright 2009 American Physical Society

    PY - 2009

    Y1 - 2009

    N2 - We develop a computational method for evaluating the damping of vibrational modes in monatomic metallic chains suspended between bulk crystals under external strain. The damping is due to the coupling between the chain and contact modes and the phonons in the bulk substrates. The geometry of the atoms forming the contact is taken into account. The dynamical matrix is computed with density-functional theory in the atomic chain and the contacts using finite atomic displacements while an empirical method is employed for the bulk substrate. As a specific example, we present results for the experimentally realized case of gold chains in two different crystallographic directions. The range of the computed damping rates confirms the estimates obtained by fits to experimental data [T. Frederiksen et al., Phys. Rev. B 75, 205413 (2007)]. Our method indicates that an order-of-magnitude variation in the harmonic damping is possible even for relatively small changes in the strain. Such detailed insight is necessary for a quantitative analysis of damping in metallic atomic chains and in explaining the rich phenomenology seen in the experiments.

    AB - We develop a computational method for evaluating the damping of vibrational modes in monatomic metallic chains suspended between bulk crystals under external strain. The damping is due to the coupling between the chain and contact modes and the phonons in the bulk substrates. The geometry of the atoms forming the contact is taken into account. The dynamical matrix is computed with density-functional theory in the atomic chain and the contacts using finite atomic displacements while an empirical method is employed for the bulk substrate. As a specific example, we present results for the experimentally realized case of gold chains in two different crystallographic directions. The range of the computed damping rates confirms the estimates obtained by fits to experimental data [T. Frederiksen et al., Phys. Rev. B 75, 205413 (2007)]. Our method indicates that an order-of-magnitude variation in the harmonic damping is possible even for relatively small changes in the strain. Such detailed insight is necessary for a quantitative analysis of damping in metallic atomic chains and in explaining the rich phenomenology seen in the experiments.

    KW - ELECTRONIC-PROPERTIES

    KW - TRANSPORT

    KW - WIRES

    KW - NANOWIRES

    KW - CONDUCTORS

    KW - STABILITY

    KW - CONTACTS

    KW - BREAK

    KW - JUNCTIONS

    U2 - 10.1103/PhysRevB.80.045427

    DO - 10.1103/PhysRevB.80.045427

    M3 - Journal article

    VL - 80

    SP - 045427

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

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

    SN - 1098-0121

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