کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1461658 | 989621 | 2013 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional theory investigation of site predilection of Fe substitution in barium titanate
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
The site predilection and effects of the impurity in the form of Fe (II) and Fe (III) in the tetragonal barium titanate lattice were systematically determined by density function theory calculations. All electron calculation was carried out in the local density approximation (LDA). It is shown that both Fe (II) and Fe (III) prefer to substitute at the titanium site with oxygen vacancy compensation as a result of lowest substitution energy. Effect of Fe dopant both in form of Fe (II) and Fe (III) at titanium site with oxygen vacancy compensation lead to change in electrical property in terms of energy band structure of the tetragonal barium titanate lattice.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Ceramics International - Volume 39, Supplement 1, May 2013, Pages S293–S296
Journal: Ceramics International - Volume 39, Supplement 1, May 2013, Pages S293–S296
نویسندگان
Piyarat Nimmanpipug, Aroon Saelor, Laongnuan Srisombat, Vannajan Sanghiran Lee, Yongyut Laosiritaworn,