کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1799638 | 1524858 | 2014 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles study on the half-metallicity of CsN alloy (0Â 0Â 1) surface
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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 full-potential local orbital minimum-basis method, we investigate the structural, electronic, and magnetic properties of both the possible (0Â 0Â 1) surfaces for CsN with CsCl structure. The calculated results reveal that Cs-terminated surface is more stable than C-termination in energy. From the analysis of the spin-polarized density of states, we find that half-metallic characteristics of the bulk CsN is preserved at both the possible terminated surfaces. Moreover, we also find that the atomic magnetic moments at the (0Â 0Â 1) surfaces are greatly different from the bulk values. Finally, the surface free energy is also discussed in order to offer some hints to fabricate CsN thin film.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 363, August 2014, Pages 55-59
Journal: Journal of Magnetism and Magnetic Materials - Volume 363, August 2014, Pages 55-59
نویسندگان
Xiao-Ping Wei, Yan-Dong Chu, Xiao-Wei Sun, Yan E, Jian-Bo Deng, Yong-Zhong Xing,