کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5426207 1395881 2008 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Evidence of surface magnetism in the V/Nb(0 0 1) system: A total energy pseudopotential calculation
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Evidence of surface magnetism in the V/Nb(0 0 1) system: A total energy pseudopotential calculation
چکیده انگلیسی

We determine that an overlayer of vanadium (V) on Nb(0 0 1) shows ferromagnetic activity, using the pseudopotential method with a local spin density approximation (LSDA), under the density functional theory (DFT). Precisely calculated total energy, with and without relaxation shows the ferromagnetic (FM) state to have lower energy than the paramagnetic one. The non-relaxed V overlayer has appreciable magnetism of 0.76 μB. On relaxation, due to the large values of relaxation (−22.5%) obtained there is complete hybridization of the V and Nb d bands and the magnetism is drastically reduced to 0.2 μB. Since we know, that the LSDA under estimates the magnetism, a finding of magnetism, however weak, represents the physical reality. This is in qualitative agreement with our previous work and contradicts the results of Kim and Lee.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 602, Issue 2, 15 January 2008, Pages 607-613
نویسندگان
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