کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1599374 | 1005091 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic structure of the LaNi5-xGax intermetallic compounds
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
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چکیده انگلیسی
The equilibrium structures and electronic structure of LaNi5-xGax (x=0, 0.5, 1.0) compounds have been investigated by all-electron calculations. Based on the full geometry optimization, the densities of states and electron densities of LaNi5-xGax are plotted and analyzed. It is clear that the substitution of Ga at the Ni site leads to a progressive filling of the Ni-d bands, the ionic interaction between Ni and Ni, with Ga plays a dominant role in the stability of LaNi5-xGax compounds. The smaller the shift of E_F toward higher energy region, the more stable the compounds will be. The increased contribution of the Ni-d-Ga-d interactions near E_F and the low energy metal-gallium bonding bands indicate that the compounds become more stable. The results are compared with experimental data and discussed in light of previous studies.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Metallurgica Sinica (English Letters) - Volume 21, Issue 3, June 2008, Pages 157-162
Journal: Acta Metallurgica Sinica (English Letters) - Volume 21, Issue 3, June 2008, Pages 157-162
نویسندگان
D. Chen, G.X. Li, D.L. Zhang, T. Gao,