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
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
First principles study of structural and electronic properties of cubic phase of ZrO2 and HfO2
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 (1 1 0) and (1 1 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 (1 1 1)-O and (1 1 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 (1 1 0) surface.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 434, 1 February 2014, Pages 7-13
نویسندگان
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