کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1816683 | 1525270 | 2006 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Real-space density-functional calculations for Si divacancies with large size supercell models
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موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
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چکیده انگلیسی
First-principles density-functional calculations of divacancies in crystalline silicon are performed with large size super-cell models which correspond to the unit cell of 64-1000 Si atoms. The calculations are performed by the newly developed real-space finite-difference pseudopotential code in parallel computation. It is found that the model size is large enough to provide a converged divacancy structures. A structure which is predicted by the early experiment and the recent cluster model calculation, is not found. Our own cluster calculation also corroborate the finding.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volumes 376â377, 1 April 2006, Pages 196-199
Journal: Physica B: Condensed Matter - Volumes 376â377, 1 April 2006, Pages 196-199
نویسندگان
J.-I. Iwata, A. Oshiyama, K. Shiraishi,