کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1563319 999607 2008 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles study on electronic structure and absorption spectra for the CaWO4 crystal with oxygen vacancy
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
First-principles study on electronic structure and absorption spectra for the CaWO4 crystal with oxygen vacancy
چکیده انگلیسی

The electronic structure and absorption spectra for the perfect CaWO4 and the CaWO4 containing oxygen vacancy VO2+ have been calculated using density functional theory code CASTEP with the lattice structure being optimized. The results indicate that the CaWO4 crystal containing VO2+, an additional absorption spectrum in the region of visible light. And the absorption spectrum can be fit into two Gaussian-shape absorption spectra with peaks at 360 and 415 nm. These peaks are located at the experimentally observed position. It is predicted that the 340 and the 420 nm absorption spectra are related to the existence of VO2+ in the CaWO4 crystal.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 43, Issue 4, October 2008, Pages 1018–1021
نویسندگان
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