کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8156244 | 1524847 | 2015 | 25 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Spin-polarized structural, elastic, electronic and magnetic properties of half-metallic ferromagnetism in V-doped ZnSe
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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
Based on first principles spin-polarized density functional theory, the structural, elastic electronic and magnetic properties of Zn1âxVxSe (for x=0.25, 0.50, 0.75) in zinc blende structure have been studied. The investigation was done using the full-potential augmented plane wave method as implemented in WIEN2k code. The exchange-correlation potential was treated with the generalized gradient approximation PBE-GGA for the structural and elastic properties. Moreover, the PBE-GGA+U approximation (where U is the Hubbard correlation terms) is employed to treat the “d” electrons properly. A comparative study between the band structures, electronic structures, total and partial densities of states and local moments calculated within both GGA and GGA+U schemes is presented. The analysis of spin-polarized band structure and density of states shows the half-metallic ferromagnetic character and are also used to determine s(p)-d exchange constants N0α (conduction band ) and N0β (valence band) due to Se(4p)-V(3d) hybridization. It has been clearly evidence that the magnetic moment of V is reduced from its free space change value of 3 µB and the minor atomic magnetic moment on Zn and Se are generated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 374, 15 January 2015, Pages 50-60
Journal: Journal of Magnetism and Magnetic Materials - Volume 374, 15 January 2015, Pages 50-60
نویسندگان
M. El Amine. Monir, H. Baltache, G. Murtaza, R. Khenata, Waleed K. Ahmed, A. Bouhemadou, S. Bin Omran, T. Seddik,