کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5357992 | 1503613 | 2015 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural and electronic properties of cubic KNbO3 (0Â 0Â 1) surfaces: A first-principles study
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Structural and electronic properties of cubic KNbO3 (0Â 0Â 1) surfaces: A first-principles study Structural and electronic properties of cubic KNbO3 (0Â 0Â 1) surfaces: A first-principles study](/preview/png/5357992.png)
چکیده انگلیسی
We present the calculations of the cubic perovskite KNbO3 (0Â 0Â 1) surface with NbO2 and KO terminations within the first-principles density functional theory. The electronic structure, surface energy, and charge distribution for both termination are calculated. For the case of NbO2-terminated surfaces, the largest atomic relaxation is in the first-layer atoms, while for KO terminations in the second-layer atoms. The surface energy for the KO terminated was 1.21Â eV, higher than the calculated surface energy of 0.75Â eV for NbO2 termination, revealing that it takes much less energy to cleave on NbO2 plane than on a KO plane. The band gaps for KO-terminated and NbO2-terminated surface are 1.70 and 1.30Â eV, respectively. Mulliken population analysis shows the strong increase in the KO chemical bonding on the top surface of the KO-terminated slab and significant covalency for NbO bonding.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 351, 1 October 2015, Pages 558-564
Journal: Applied Surface Science - Volume 351, 1 October 2015, Pages 558-564
نویسندگان
Bingcheng Luo, Xiaohui Wang, Enke Tian, Guowu Li, Longtu Li,