کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10713990 | 1025562 | 2012 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles study of CaTiO3 oxygen-vacancies (0Â 0Â 1) surface
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The structural and electronic properties of fully relaxed CaTiO3 oxygen-vacancies (0Â 0Â 1) surface with CaO and TiO2 terminations are investigated by first-principles plane waves ultrasoft pseudopotential method based on local density approximation. The present results show that the direction and the magnitudes of the atomic relaxations for oxygen-vacancies surface are different from that of the perfect surface. Compared with the TiO2-terminated oxygen-vacancy surface, the CaO-terminated oxygen-vacancy surface are likely to be observed in oxygen environment conditions. Much different from the perfect surface, the oxygen-vacancy surface becomes metallic caused by some states in the conduction band are lowered and pulled down in the band-gap region.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 407, Issue 19, 1 October 2012, Pages 3970-3974
Journal: Physica B: Condensed Matter - Volume 407, Issue 19, 1 October 2012, Pages 3970-3974
نویسندگان
Hanying Wang, Guozhang Wang, Xiumei Wei, Jie Cui,