کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419069 | 1506966 | 2007 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic and structural properties of the (001) SrZrO3 surface
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The structural and electronic properties of SrZrO3 selected surfaces were investigated by means of density functional theory applied to periodic calculations at B3LYP level. The relaxation effects for two symmetric and asymmetric terminations are analyzed. The electronic and energy band properties are discussed on the basis of band structure as well density of states. There is a more significant rumpling in the SrO as compared to the ZrO2 terminated surfaces. The calculated indirect gap is 4.856, 4.562, 4.637Â eV for bulk, ZrO2 and asymmetric terminations, respectively. The gap becomes direct; 4.536Â eV; for SrO termination. The contour in the (110) diagonal plane indicates a partial covalent character between Zr and O atoms for the SrO terminated surface.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 813, Issues 1â3, 1 July 2007, Pages 49-56
Journal: Journal of Molecular Structure: THEOCHEM - Volume 813, Issues 1â3, 1 July 2007, Pages 49-56
نویسندگان
J.R. Sambrano, V.M. Longo, E. Longo, C.A. Taft,