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
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Real-space density-functional calculations for Si divacancies with large size supercell models
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 376–377, 1 April 2006, Pages 196-199
نویسندگان
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