کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
11006540 | 1505858 | 2018 | 25 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab-initio study of oxygen vacancy stability in bulk and Cerium-doped lutetium oxyorthosilicate
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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: Ab-initio study of oxygen vacancy stability in bulk and Cerium-doped lutetium oxyorthosilicate Ab-initio study of oxygen vacancy stability in bulk and Cerium-doped lutetium oxyorthosilicate](/preview/png/11006540.png)
چکیده انگلیسی
We study from first principles the stability of neutral and charged oxygen vacancies in lutetium oxyorthosilicate, Lu2SiO5, as well as its possible modification due to the presence of Ce3+, as present in commercial scintillators. We show that the neutral oxygen vacancy with the lowest formation energy forms at the oxygen sites within the [SiO4] tetrahedra instead of the interstitial oxygen site bonded exclusively to lutetium atoms. The discrepancy with a previous study is attributed to the quality of the pseudopotential. Support for these results is found by performing a bonding analysis of the oxygen sites, as well as oxygen vacancy calculations in the iso-structural Y2SiO5 compound. In addition, we find that the incorporation of Ce3+ ion does not affect the stability of oxygen vacancies in Lu2SiO5.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Luminescence - Volume 204, December 2018, Pages 499-505
Journal: Journal of Luminescence - Volume 204, December 2018, Pages 499-505
نویسندگان
Yongchao Jia, Anna Miglio, Xavier Gonze, Masayoshi Mikami,