کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1560855 | 1513928 | 2014 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles investigation of the electronic and magnetic properties of ZnO nanosheet with intrinsic defects
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: First-principles investigation of the electronic and magnetic properties of ZnO nanosheet with intrinsic defects First-principles investigation of the electronic and magnetic properties of ZnO nanosheet with intrinsic defects](/preview/png/1560855.png)
چکیده انگلیسی
We studied the electronic and magnetic properties of ZnO nanosheet with intrinsic defects using the first-principles method based on the density functional theory. The ZnO nanosheet with VO does not exhibit magnetism. However, the ZnO nanosheet with a single VZn has the magnetic ground state and the calculated total magnetic moment is 1.60 μB that mainly originates from the unpaired O 2p electrons. Formation energy calculation directly indicates that the VZn0 plays a critical role of the magnetism. Furthermore, the ground magnetic coupling between the Zn vacancies is ferromagnetic.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 81, January 2014, Pages 259-263
Journal: Computational Materials Science - Volume 81, January 2014, Pages 259-263
نویسندگان
Guoping Qin, Xinqiang Wang, Ji Zheng, Chunyang Kong, Bing Zeng,