کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7908713 | 1510776 | 2016 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic structure of the LiAAâ²O6 (A = Nb, Ta, and Aâ²Â = W, Mo) ceramics by modified Becke-Johnson potential
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
DFT is used to study various transition metal based ceramics LiAAâ²O6 (A = Nb, Ta, and Aâ²Â = W, Mo) in tetragonal phase with space group 421 m (No. 113). The calculated structural and geometrical parameters are found in closed agreement with the experiments. Electronic clouds explain the chemical bonding and reveal that Li atom occupy central position and form ionic bond. Other bonds in these compounds are significantly covalent due to the sharing of electrons between O and A/Aâ². The electronic properties demonstrate that these compounds are wide bandgap semiconductors in the energy range of 2.18-2.60 eV. These bandgap energies confirm the suitability of these oxides in optoelectronic devices operating in the visible range of the electromagnetic spectrum.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Optical Materials - Volume 58, August 2016, Pages 466-475
Journal: Optical Materials - Volume 58, August 2016, Pages 466-475
نویسندگان
Zahid Ali, Imad Khan, Mazhar Rahman, Rashid Ahmad, Iftikhar Ahmad,