Abstract
The structure of experimentally observed Mn nanolines on the Si(001)surface is investigated using density functional theory (DFT) and theDFT + U method. A candidate line structure consisting of a two-atom sub-unit is proposed, based ontotal energy and appearance in simulated scanning tunnelling microscopy images. Theelectronic and magnetic properties of this structure are investigated. The atoms in the lineare strongly antiferromagnetically coupled with individual Mn atoms having moments of4 µB. The atoms in the sub-unit are seen to move further apart by 0.57 Å upon forcingferromagnetic alignment.
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