کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1600655 | 1005171 | 2011 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Energetic evaluation of possible insertion sites of Cu into BaSi2 using first principle calculations
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Energetic evaluation of possible insertion sites of Cu into BaSi2 using first principle calculations Energetic evaluation of possible insertion sites of Cu into BaSi2 using first principle calculations](/preview/png/1600655.png)
چکیده انگلیسی
⺠This paper reports the results of calculation of electronic energies of Cu-doped BaSi2. Possible insertion sites into the BaSi2 lattice were explored and it was found that energy change of insertion reaction, Ba8Si16 + Cu â Ba8Si16Cu1â¦(1), is negative (ca. â3.4 eV) when the sites, which are surrounded by three Si atoms, one of which is in a peak of one Si-tetrahedron and other two of which are composing an edge of the other Si-tetrahedron, is occupied by a Cu atom. On the contrary, energy change of substitution reactions of Ba8Si16 + Cu â Ba7Cu1Si16 + Baâ¦(2) or, Ba8Si16 + Cu1 â Ba8Si15Cu1 + Siâ¦(3) are positive. Thus, probable reaction of Cu-doping is the insertion. Inserted Cu will work as an electron-donor, which is consistent to the observed n-type behaviors of Cu-doped BaSi2.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Intermetallics - Volume 19, Issue 8, August 2011, Pages 1102-1106
Journal: Intermetallics - Volume 19, Issue 8, August 2011, Pages 1102-1106
نویسندگان
Y. Imai, A. Watanabe,