کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5424370 | 1395821 | 2008 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical investigation of Mn adsorbates aside self-organised Bi nanolines on hydrogenated Si(0Â 0Â 1) surface
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 602, Issue 16, 15 August 2008, Pages 2789-2795
Journal: Surface Science - Volume 602, Issue 16, 15 August 2008, Pages 2789-2795
نویسندگان
A.Z. AlZahrani, G.P. Srivastava, R.H. Miwa,