کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10714251 | 1025576 | 2011 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Native defects and Pr impurities in orthorhombic CaTiO3 by first-principles calculations
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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
Formation energies of native defects and Pr impurities in orthorhombic CaTiO3 are explored using the first-principles calculations. The Ca vacancy (VCa), Ti vacancy (VTi) and Ca antisite (CaTi) are found to be energetically preferable. The Ti antisite (TiCa) and O vacancy (VO) are not energetically favorable in the wide range of Fermi level. In Pr-doped CaTiO3, Pr substituting for Ca (PrCa) is likely to form under condition A in which CaTiO3 is in equilibrium with CaO and O2. Under condition B (TiO2, CaTiO3 and O2 are in equilibrium), PrTi defect is energetically preferable depending on the Fermi levels. Several native defects and the two sites of Pr impurities in CaTiO3 are coincided with several different defects in Pr-doped CaTiO3 reported in the literature. Based on the present calculations, we can elucidate that the Ca deficiency design of the traditional formula Ca1âxVCa(x/2)PrxTiO3 is not the best for efficient red photoluminescence, which is realized via the experimental measurements.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 406, Issue 13, 1 July 2011, Pages 2697-2702
Journal: Physica B: Condensed Matter - Volume 406, Issue 13, 1 July 2011, Pages 2697-2702
نویسندگان
Ailing Zhu, Jianchuan Wang, Dongdong Zhao, Yong Du,