کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8158460 | 1524876 | 2013 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principle calculation of spin polarization in Cu3N2
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
We have studied intercalation of nitrogen atom into the cubic Cu3N structure by performing accurate total energy calculations in the framework of density functional theory by using the full-potential linearized augmented plane wave method. The spin polarized Perdew-Burke-Ernzerhof (PBE) and modified Becke-Johnson (mBJ) parameterizations of the generalized gradient approximation were employed to obtain the structural and electronic properties of Cu3N and Cu3N2 structures. It is found that nitrogen intercalation into Cu3N is an endothermic process which significantly influences the structural, electronic, and magnetic properties of the system. This process, within PBE, gives rise to a nearly half metallic behavior, while mBJ favors semiconductor ferromagnetism in the intercalated Cu3N2 system. The 2p orbital of the intercalated nitrogen atom shows significant contribution to the spin polarization of the system.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 344, October 2013, Pages 202-206
Journal: Journal of Magnetism and Magnetic Materials - Volume 344, October 2013, Pages 202-206
نویسندگان
Marzieh Ghoohestani, Masoud Karimipour, Hojat Allah Badehian, Seyed Javad Hashemifar,