Theoretical investigation of Mn adsorbates aside self-organised Bi nanolines on hydrogenated Si(0 0 1) surface |
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Authors: | AZ AlZahrani GP Srivastava RH Miwa |
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Institution: | aSchool of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL, UK;bInstituto de Fisica, Universidade Federal de Uberlândia, CP 593, CEP 38400-902, Uberlândia, MG, Brazil |
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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(0 0 1)surface. It is found that the most stable geometry for monolayer (ML) coverage of Mn is just underneath the first Si(0 0 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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Keywords: | Si(0  0  1) surface Bi nanolines Mn adsorption Density functional theory Local density approximation Pseudopotential method |
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