کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9595053 | 1507973 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Calculations of surface electronic structures by the overbridging boundary-matching method
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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 present an efficient scheme for calculating electronic structures of semi-infinite crystal surfaces. This is based on the overbridging boundary-matching (OBM) method [Y. Fujimoto, K. Hirose, Nanotechnology 14 (2003) 147], which is here so extended as to incorporate nonlocal pseudopotentials. The method is formulated by the real-space finite-difference approach within the framework of the density-functional theory. A wave-function matching scheme is employed for constructing the global wave functions-the discrete surface states and the extended bulk states-from complete sets of the solutions of the Kohn-Sham equations within the bulk layers and the vacuum. As an example, the electronic structures of the clean and the H-terminated Si(0Â 0Â 1)-(1Â ÃÂ 1) surfaces are demonstrated. We found that there are two surface states localized around only the hydrogen atoms and between the silicon atom and the hydrogen atom in the bulk gaps of the H-terminated surface.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 586, Issues 1â3, 20 July 2005, Pages 74-82
Journal: Surface Science - Volume 586, Issues 1â3, 20 July 2005, Pages 74-82
نویسندگان
Yoshitaka Fujimoto, Kikuji Hirose, Takahisa Ohno,