کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1811542 | 1025597 | 2011 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A possible new transition path for ZnO from B4 to B1
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موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
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چکیده انگلیسی
The transition path for ZnO from B4 to B1 has been in a debatable state for years. To overcome this, the transformation behaviors of B4 ZnO are investigated by the calculations of the carefully choosing deformation of each of the four lattice parameters, i.e., a (b), c, α(β), and γ, using a first-principles ultrasoft pseudopotential method. The results show that the change tendencies of C11 and C33 are the same as that of c/a, α may be easier to be decreased than to be increased, and γ is very stable during the transition. Based on the obtained results and the analysis combined with two groups of experimental data, a new possible transition path for ZnO from B4 to B1 is suggested: increase the ratio of c/a while decrease a and c, decrease α/β, and keep γ the same all the time.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 406, Issue 20, 15 October 2011, Pages 3942-3946
Journal: Physica B: Condensed Matter - Volume 406, Issue 20, 15 October 2011, Pages 3942-3946
نویسندگان
Fang-ying Zhang,