کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8155870 | 1524834 | 2015 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First principles study of structural, magnetic and electronic properties of N-doped monoclinic ZrO2
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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
Using the first principle projector augmented wave potential within the generalized gradient approximation as well as taking into account the on-site Coulomb repulsive interaction, the structure, magnetic and electronic properties of N-doped monoclinic ZrO2 have been studied. For N doping in different oxygen sites, the lattice constants a, b, c and monoclinic β angle are almost equal. The N-doped m-ZrO2 is a ferromagnetic half-metallic material. The total magnetic moment is mostly contributed by the N atom. Spin splitting occurs between the partial DOS of the up-spin and down-spin channels for N 2s and 2p states, as well as the hybridization appears between N 2p and O 2p states. The strong ionic bonding character in N-doped m-ZrO2 is revealed in the substantial charges transfer from Zr atoms to N and O atoms.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 387, 1 August 2015, Pages 58-61
Journal: Journal of Magnetism and Magnetic Materials - Volume 387, 1 August 2015, Pages 58-61
نویسندگان
You Xie, An-Ning Zhou, Ya-Ting Zhang, Yi-Ping Huo, Su-Fang Wang, Jian-Min Zhang,