کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5025728 | 1470597 | 2017 | 21 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First principles study of the structural and optoelectronic properties of the A2InSbO6 (AÂ =Â Ca, Sr, Ba) compounds
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مهندسی (عمومی)
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چکیده انگلیسی
Different physical properties of the double perovskite A2InSbO6 (AÂ =Â Ca, Sr, Ba) compounds are investigated using the full potential linear augmented plane wave method within the density functional theory (DFT) where different generalized gradient approximations are used for approximating the exchange-correlation effects. Importantly, the DFT calculated structural indexes are in close agreement with the experimental data. The compounds show a semiconductor nature with a direct bandgap where the upper valence band is mainly consist of the O-p state, and the lower part of the conduction band is composed of the Sb-s state. Furthermore, the electron charge density plots show that the chemical bonding is partially covalent and ionic. From the DFT calculated optical properties, it is clear that the A2InSbO6 (AÂ =Â Ca, Sr, Ba) compounds strongly absorb and reflect the incident radiation in the visible and ultraviolet range and can therefore be effectively used in optoelectronic devices .
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Optik - International Journal for Light and Electron Optics - Volume 130, February 2017, Pages 517-524
Journal: Optik - International Journal for Light and Electron Optics - Volume 130, February 2017, Pages 517-524
نویسندگان
Kin Mun Wong, Muhammad Irfan, Asif Mahmood, G. Murtaza,