کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5447347 | 1511495 | 2017 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles investigation on the structural, elastic and electronic properties and mechanism on the photocatalytic properties for SrNbO3 and Sr0.97NbO3
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The structural, elastic and electronic properties of perfect SrNbO3 and defective Sr0.97NbO3 are investigated by employing the plane-wave pseudopotentials methods based on density functional theory (DFT). The photocatalytic activity is also discussed for both systems based on the obtained electronic structures. The single-crystal elastic constants, polycrystalline elastic modulus, Poisson's ratio and anisotropy factors are obtained from the Voigt-Reuss-Hill approximations. Further, the elastic anisotropy is discussed and visualized in the light of the elastic properties. The direction dependence of Young's modulus is also compared for the two systems. The Fermi levels going through the conduction bands indicate metallic nature of SrNbO3 and Sr0.97NbO3. The transitions from CB to B band can yield visible light absorption. From the effects of the electronic and crystallographic structures on photocatalytic activity, perfect SrNbO3 can show higher photocatalytic activity than defective Sr0.97NbO3. The related physical properties of defective Sr0.97NbO3 are predicted for the first time. The present study would contribute to the further researches on the photocatalytic properties of SrNbO3 based systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 111, December 2017, Pages 403-409
Journal: Journal of Physics and Chemistry of Solids - Volume 111, December 2017, Pages 403-409
نویسندگان
Yong-Qiang Xu, Shao-Yi Wu, Jia-Xing Guo, Li-Na Wu, Li Peng,