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Publication Detail
A density functional theory study of Mn nanowires on the Si(001) surface
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Sena AMP, Bowler DR
  • Publisher:
    IOP PUBLISHING LTD
  • Publication date:
    03/08/2011
  • Journal:
    J PHYS-CONDENS MAT
  • Volume:
    23
  • Issue:
    30
  • Article number:
    305003
  • Print ISSN:
    0953-8984
  • Language:
    EN
  • Keywords:
    X-1) SURFACE, MANGANESE, SPECTRA, DFT+U
  • Addresses:
    Sena, AMP
    UCL
    Thomas Young Ctr
    London
    WC1E 6BT
    England

    UCL
    London Ctr Nanotechnol
    London
    WC1H 0AH
    England

    UCL
    Dept Phys & Astron
    London
    WC1E 6BT
    England

    Natl Inst Mat Sci
    Int Ctr Mat Nanoarchitecton MANA
    Tsukuba
    Ibaraki
    3050044
    Japan
Abstract
The structure of experimentally observed Mn nanolines on the Si(001) surface is investigated using density functional theory (DFT) and the DFT + U method. A candidate line structure consisting of a two-atom sub-unit is proposed, based on total energy and appearance in simulated scanning tunnelling microscopy images. The electronic and magnetic properties of this structure are investigated. The atoms in the line are strongly antiferromagnetically coupled with individual Mn atoms having moments of 4 mu(B). The atoms in the sub-unit are seen to move further apart by 0.57 angstrom upon forcing ferromagnetic alignment.
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