title: A density functional theory study of Mn nanowires on the Si(001) surface.
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 µ(B). The atoms in the sub-unit are seen to move further apart by 0.57 Å upon forcing ferromagnetic alignment.
authors.affiliation: Thomas Young Centre, UCL, Gower St, London WC1E 6BT, UK.
authors.forename: Alex M P
authors.initials: AM
authors.lastname: Sena
authors.forename: David R
authors.initials: DR
authors.lastname: Bowler
mesh_terms: D000327:Adsorption; D003198:Computer Simulation; D004581:Electronics; D007501:Iron / Q000737:chemistry; D008280:Magnetics; D008345:Manganese / Q000737:chemistry*; D016252:Microscopy, Scanning Tunneling / Q000379:methods; D008956:Models, Chemical; D008968:Molecular Conformation; D053770:Nanowires / Q000737:chemistry*; D012825:Silicon / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D008345:Manganese; D007501:Iron; D012825:Silicon