کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1595001 | 1515712 | 2008 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A comparative study of the electronic band structures of hydrogen-terminated silicon chains by density functional theory with and without GW correction
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A comparative study of the electronic band structures of hydrogen-terminated silicon atomic chains with ã110ã and ã112ã orientations was conducted using density functional theory (DFT) both with and without GW correction. A direct band gap was revealed in the ã110ã chain and an indirect band gap was revealed in the ã112ã chain. The same order of the energy levels at specific k points was observed with both levels of theory. The GW correction to the energy difference of the conduction band minima at points Î and X was within 0.16Â eV and does not change the order of energy levels. This study supports the validity of DFT for the qualitative determination of electronic band structures of low-dimensional hydrogen-terminated silicon systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 145, Issues 5â6, February 2008, Pages 275-278
Journal: Solid State Communications - Volume 145, Issues 5â6, February 2008, Pages 275-278
نویسندگان
A.J. Lu, R.Q. Zhang,