کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8000650 | 1516276 | 2014 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles calculations of electronic and optical properties of C-doped and F, C-codoped cubic ZrO2
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
First-principles calculations based on DFTÂ +Â U were performed on electronic and optical properties of C-doped and F, C-codoped cubic ZrO2. The calculations show the half-metallic ferromagnetism behaviors of both C-doped and F, C-codoped cubic ZrO2. Both the direct 2p-2p interaction and the indirect 2p-4d/2p-2p coupling interactions can be expected to contribute to the long-range magnetic coupling. By substitutional codoping of F and C, the band gap is obviously larger than that of C-doped system, because the 2p states energies in upper valence band greatly decrease. Meanwhile, F and C codoping induces obvious increase of refractive index and also new steep absorption peaks at lower energy region â¼2.5Â eV, which can be used for photo absorption applications.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 617, 25 December 2014, Pages 86-92
Journal: Journal of Alloys and Compounds - Volume 617, 25 December 2014, Pages 86-92
نویسندگان
Yu-Fen Zhang, Hao Ren, Zhi-Tao Hou,