کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8145268 | 1524069 | 2017 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The magnetic phase transition in Mn2-xFexB alloys: First-principles calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک اتمی و مولکولی و اپتیک
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چکیده انگلیسی
Based on the density-functional theory (DFT) and the generalized gradient approximation (GGA), Mn2-xFexB (0â¯â¤â¯xâ¯â¤â¯2) alloys are investigated for their magnetic, electronic and structural properties by the first principles calculations with the virtual crystal approximation (VCA). Two extremes at xâ¯=â¯0 and 2, respectively, show that anti-ferromagnetic Mn2B and ferromagnetic Fe2B have the same electronic structure as I4/mcm but with different lattice constants. There is a critical point for phase transition from antiferromagnetic (AFM) to ferromagnetic (FM) at xâ¯=â¯0.5 according to calculations under the condition of the lowest energy for the four states of non-magnetic (NM), FM, AFM1 and AFM2. It is in agreement with the Stoner model in the range of the FM state.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chinese Journal of Physics - Volume 55, Issue 6, December 2017, Pages 2249-2253
Journal: Chinese Journal of Physics - Volume 55, Issue 6, December 2017, Pages 2249-2253
نویسندگان
Po-Han Lee, Shih-Wei Wang, Chao-Yang Lin, Kuan-Ling Chen, Kuan-Yu Chen, Pang-Yu Liu, Hsuan-An Hsia, Yu-Feng Chien, Swe-Kai Chen,