Electronic resonance states in metallic nanowires during thebreaking process simulated with the ultimate jellium model

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Ogando, E.
dc.contributor.author Torsti, Tuomas
dc.contributor.author Puska, M.J.
dc.contributor.author Zabala, N.
dc.date.accessioned 2018-05-22T14:52:29Z
dc.date.available 2018-05-22T14:52:29Z
dc.date.issued 2003-02-28
dc.identifier.citation Ogando , E , Torsti , T , Puska , M J & Zabala , N 2003 , ' Electronic resonance states in metallic nanowires during thebreaking process simulated with the ultimate jellium model ' PHYSICAL REVIEW B , vol 67 , no. 7 , 075417 , pp. 1-11 . DOI: 10.1103/PhysRevB.67.075417 en
dc.identifier.issn 2469-9950
dc.identifier.issn 1550-235X
dc.identifier.other PURE UUID: f103c517-e95c-4dec-b0b4-458ea7b02768
dc.identifier.other PURE ITEMURL: https://research.aalto.fi/en/publications/electronic-resonance-states-in-metallic-nanowires-during-thebreaking-process-simulated-with-the-ultimate-jellium-model(f103c517-e95c-4dec-b0b4-458ea7b02768).html
dc.identifier.other PURE LINK: http://arxiv.org/abs/cond-mat/0209060
dc.identifier.other PURE FILEURL: https://research.aalto.fi/files/14725464/PhysRevB.67.075417.pdf
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/31256
dc.description.abstract We investigate the elongation and breaking process of metallic nanowires using the ultimate jellium model in self-consistent density-functional calculations of the electronic structure. In this model the positive background charge deforms to follow the electron density and the energy minimization determines the shape of the system. However, we restrict the shape of the wires by assuming rotational invariance about the wire axis. First, we study the stability of infinite wires and show that the quantum-mechanical shell structure stabilizes the uniform cylindrical geometry at the given magic radii. Next, we focus on finite nanowires supported by leads modeled by freezing the shape of a uniform wire outside the constriction volume. We calculate the conductance during the elongation process using the adiabatic approximation and the WKB transmission formula. We also observe the correlated oscillations of the elongation force. In different stages of the elongation process two kinds of electronic structures appear: one with extended states throughout the wire and one with an atom-cluster-like unit in the constriction and with well-localized states. We discuss the origin of these structures. en
dc.format.extent 11
dc.format.extent 1-11
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries PHYSICAL REVIEW B en
dc.relation.ispartofseries Volume 67, issue 7 en
dc.rights openAccess en
dc.title Electronic resonance states in metallic nanowires during thebreaking process simulated with the ultimate jellium model en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department Department of Applied Physics
dc.subject.keyword density functional theory
dc.subject.keyword multigrid methods
dc.subject.keyword nanowires
dc.subject.keyword ultimate jellium
dc.identifier.urn URN:NBN:fi:aalto-201805222696
dc.identifier.doi 10.1103/PhysRevB.67.075417
dc.type.version publishedVersion

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