کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8156815 | 1524853 | 2014 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Half-metallic ferromagnetism and electronic structures in zinc blende YC: The first-principles calculations
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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
Applying the first-principles with the generalized gradient approximation and the modified Becke and Johnson potential plus the generalized gradient approximation potential as exchange correlation potential, the electronic structures, half-metallicity and the cohesive energy for hypothetical zinc blende YC compound are calculated. Obtained results show that the zinc blende YC is typical half-metallic with a large half-metallic gap of 0.67(2) eV and magnetic moment of 1.00 μB per molecule. Magnetic moments mainly come from the p orbital of C atom, where p-d hybridization mechanism plays a dominating role in the formation of half-metallicity. The relatively stable ferromagnetic ground state, large half-metallic gap, the robust half-metallicity with respect to the lattice constant compression, and negative cohesive energy indicate zinc blende YC would be a promising half metallic ferromagnet.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 368, November 2014, Pages 44-48
Journal: Journal of Magnetism and Magnetic Materials - Volume 368, November 2014, Pages 44-48
نویسندگان
Qiao Wu, Zhonglong Wang, Shuaiwei Fan, Kailun Yao,