کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5396570 | 1505756 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Local structure of Ca dopant in BaTiO3 by Ca K-edge X-ray absorption near-edge structure and first-principles calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Local structure of Ca dopant in BaTiO3 by Ca K-edge X-ray absorption near-edge structure and first-principles calculations Local structure of Ca dopant in BaTiO3 by Ca K-edge X-ray absorption near-edge structure and first-principles calculations](/preview/png/5396570.png)
چکیده انگلیسی
The local environment of Ca dopants in barium titanate, BaTiO3, is investigated by Ca K-edge X-ray absorption near-edge structure (XANES) spectroscopy. In conjunction with experiments, first-principles calculations by two methods are systematically made. The projector-augmented wave (PAW) method is used to optimize the local structure and obtain the formation energy. The augmented plane wave plus local orbitals method is adopted to obtain theoretical XANES spectra. A comparison between experimental and theoretical XANES spectra shows that Ca dopants are located at the Ba2+ sites forming Ca2+. Formation energy calculations of Ca doped BaTiO3 by the PAW method also give the same results. The Ca atom in BaTiO3 is off-centering in comparison with the Ba site in BaTiO3. The off-centering of Ca atom is newly revealed by the combination of XANES spectroscopy and first-principles DFT calculations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 180, Issues 1â3, June 2010, Pages 53-57
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 180, Issues 1â3, June 2010, Pages 53-57
نویسندگان
Toshihiro Okajima, Katsumasa Yasukawa, Norimasa Umesaki,