کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1811233 | 1025589 | 2012 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Effects of Zn impurities on the electronic properties of Pr doped CaTiO3
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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
Microcosmic investigations of weak red-emitting materials are crucial for their further development and application. In this work, we have focused on the band structures and electronic properties of Pr mono- and (Zn, Pr) co-doped CaTiO3 using density functional theory. Zn substitution for Ca or Ti tends to form clusters energetically with Pr substituting for Ca in CaTiO3. In Pr mono-doped CaTiO3, the O2pâTi3d transition in CaTiO3 host corresponds to the centered 330Â nm excitation spectra. The gap states above the valence band of â¼1.30Â eV and â¼2.06Â eV are hybridized by Pr4f, O2p and Ti3d orbitals. They are mainly due to Pr4f orbitals in CaTiO3:Pr. The former gap level is related to red emission at 614Â nm due to 1D2â3H4 transition of Pr3+ activator. The latter is related to the excitation spectra centered at 380Â nm due to the low-lying Pr-to-mental intervalence charge transfer transitions (Pr3+-O2â-Ti4+âPr4+-O2â-Ti3+). The band structures of (Zn, Pr) co-doped CaTiO3 keep the similar gap levels to those in Pr mono-doped CaTiO3. The incorporation of Zn brings out the two stronger localized gap states, which are hybridized by Pr4f, O2p and Ti3d orbitals, in comparison with those in Pr mono-doped CaTiO3. Therefore, when Zn impurities are added into Pr doped CaTiO3, the present calculations visualize the two enhanced levels and the distorted structures around Pr.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 407, Issue 5, 1 March 2012, Pages 849-854
Journal: Physica B: Condensed Matter - Volume 407, Issue 5, 1 March 2012, Pages 849-854
نویسندگان
Ailing Zhu, Jianchuan Wang, Yong Du, Dongdong Zhao, Qiannan Gao,