Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5424370 | Surface Science | 2008 | 7 Pages |
Abstract
We have theoretically investigated the atomic structure, magnetic behaviour, and electronic properties of Mn adsorbates on hydrogen passivated self-organised Bi nanolines on the Si(0Â 0Â 1)surface. It is found that the most stable geometry for 16 monolayer (ML) coverage of Mn is just underneath the first Si(0Â 0Â 1) surface layer. The Mn atoms in the optimised configuration are seven-fold coordinated with their neighbouring Si atoms. Total energy calculations suggest that the Mn adsorbates form a degenerate state of ferromagnetic and anti-ferromagnetic lines parallel and adjacent to the self-assembled Bi lines. The density functional band structure calculation within the local-spin density approximation shows that the ferromagnetic system behaves like a metal in both spin channels. On the other side, the anti-ferromagnetic phase exhibits a half-metallic phenomenon with semiconducting character for the majority spin channel and semi-metallic character for the minority spin channel.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
A.Z. AlZahrani, G.P. Srivastava, R.H. Miwa,