کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8162805 | 1525212 | 2014 | 22 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First principles study of structural and electronic properties of cubic phase of ZrO2 and HfO2
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
We perform first-principles calculations founded on the hybrid density functional theory to investigate the electronic structure properties of c-ZrO2 and c-HfO2. The results indicate that PBE0 is better than HSE03/06 to improve the theoretical values of the band gaps. The similarities and differences between c-ZrO2 and c-HfO2 are described at PBE0 level, and the small differences between these two oxides may be caused by the difference in electronegativity. Then, a systematic study on the electronic structure properties of c-ZrO2 surfaces is performed at PBE level. The results illustrate that (1Â 1Â 0) and (1Â 1Â 1)-O are the most stable surfaces, and both of them are insulating without any surface state in the energy gap. These are similar with the electronic properties of c-HfO2 surfaces. The optical band gaps for the surfaces of c-ZrO2, apart from (1Â 1Â 1)-O and (1Â 1Â 1)-OO surfaces, are considerably reduced in comparison to the c-ZrO2 bulk. In addition, we also find that the optical band gaps for the surfaces of c-ZrO2 are all indirect expect (1Â 1Â 0) surface.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 434, 1 February 2014, Pages 7-13
Journal: Physica B: Condensed Matter - Volume 434, 1 February 2014, Pages 7-13
نویسندگان
Yong-Liang Yang, Xiao-Li Fan, Chong Liu, Run-Xin Ran,