Alex M P Sena and David R Bowler 2011 J. Phys.: Condens. Matter 23 305003 doi:10.1088/0953-8984/23/30/305003
A density functional theory study of Mn nanowires on the Si(001) surface
FREE ARTICLEAlex M P Sena1,2,3 and David R Bowler1,2,3,4
Show affiliationsThe 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 µB. The atoms in the sub-unit are seen to move further apart by 0.57 Å upon forcing ferromagnetic alignment.
- PACS
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71.15.Mb Density functional theory, local density approximation, gradient and other corrections
68.35.B- Structure of clean surfaces (and surface reconstruction)
75.75.+a Magnetic properties of nanostructures
- Subjects
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Condensed matter: electrical, magnetic and optical
- Dates
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Issue 30 (3 August 2011)
Received 17 May 2011, in final form 10 June 2011
Published 28 June 2011
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A density functional theory study of Mn nanowires on the Si(001) surface
Alex M P Sena and David R Bowler 2011 J. Phys.: Condens. Matter 23 305003
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