Electronic resonance states in metallic nanowires during the breaking 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, T.
dc.contributor.author Zabala, N.
dc.contributor.author Puska, Martti J.
dc.date.accessioned 2015-09-18T09:01:36Z
dc.date.available 2015-09-18T09:01:36Z
dc.date.issued 2003
dc.identifier.citation Ogando, E. & Torsti, T. & Zabala, N. & Puska, Martti J. 2003. Electronic resonance states in metallic nanowires during the breaking process simulated with the ultimate jellium model. Physical Review B. Volume 67, Issue 7. 075417/1-11. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.67.075417. en
dc.identifier.issn 1550-235X (electronic)
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/17802
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 075417/1-11
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society (APS) en
dc.relation.ispartofseries Physical Review B en
dc.relation.ispartofseries Volume 67, Issue 7
dc.rights © 2003 American Physical Society (APS). This is the accepted version of the following article: Ogando, E. & Torsti, T. & Zabala, N. & Puska, Martti J. 2003. Electronic resonance states in metallic nanowires during the breaking process simulated with the ultimate jellium model. Physical Review B. Volume 67, Issue 7. 075417/1-11. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.67.075417, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.67.075417. en
dc.subject.other Physics en
dc.title Electronic resonance states in metallic nanowires during the breaking process simulated with the ultimate jellium model en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.rights.holder American Physical Society (APS)
dc.contributor.school Perustieteiden korkeakoulu fi
dc.contributor.school School of Science en
dc.contributor.department Teknillisen fysiikan laitos fi
dc.contributor.department Department of Applied Physics en
dc.subject.keyword ultimate jellium en
dc.subject.keyword density functional theory en
dc.subject.keyword nanowires en
dc.subject.keyword multigrid methods en
dc.identifier.urn URN:NBN:fi:aalto-201509174296
dc.type.dcmitype text en
dc.identifier.doi 10.1103/physrevb.67.075417
dc.type.version Final published version en


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