کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1562441 | 999587 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles study of the stability and the electronic structure of NiO/MgO interface
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موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
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چکیده انگلیسی
First-principles full potential linearized augmented plane wave method (FP-LAPW) based on density functional theory has been performed to study the stability and the electronic structure of NiO/MgO interface. The surface energy, strain energy and the separation energy are calculated and discussed. The results reveal that NiO(0 0 1)/MgO(0 0 1) interface is more stable than NiO(1 1 1)/MgO(1 1 1) interface. Also examined were the electronic structure and the atomic spin magnetic moment of the NiO/MgO interface. It is found that the interface system significantly affects the electronic structure and magnetic properties of the oxide/oxide interface.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 50, Issue 1, November 2010, Pages 198–202
Journal: Computational Materials Science - Volume 50, Issue 1, November 2010, Pages 198–202
نویسندگان
H.M. Huang, S.J. Luo, K.L. Yao,