Density Functional Simulation of a Breaking Nanowire

A. Nakamura, Mads Brandbyge, Lars Bruno Hansen, Karsten Wedel Jacobsen

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Abstract

We study the deformation and breaking of an atomic-sized sodium wire using density functional simulations. The wire deforms through sudden atomic rearrangements and smoother atomic displacements. The conductance of the wire exhibits plateaus at integer values in units of 2e(2)/h corresponding to a specific number of eigenchannels. The transitions between plateaus can be abrupt in connection with structural rearrangements or extend over a few a of elongation. The interplay between conductance modes and structural deformation is discussed by means of the eigenchannel transmission probabilities.
Original languageEnglish
JournalPhysical Review Letters
Volume82
Issue number7
Pages (from-to)1538-1541
ISSN0031-9007
DOIs
Publication statusPublished - 1999

Bibliographical note

Copyright (1999) by the American Physical Society.

Keywords

  • TRANSPORT
  • MODEL
  • MECHANICAL-PROPERTIES
  • CONDUCTANCE QUANTIZATION
  • PSEUDOPOTENTIALS
  • METALLIC CONTACTS

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