کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1804107 1024642 2008 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Effect of Cr on the electronic structure of Co3Al intermetallic compound: A first-principles study
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Effect of Cr on the electronic structure of Co3Al intermetallic compound: A first-principles study
چکیده انگلیسی

The effect of doping with Cr on the electronic structure and magnetism of Co3Al has been studied by density functional calculations. It has been found that the Cr atom has a strong site preference for the B-site in Co3Al. With the substitution of Cr for Co, the total densities of states (DOS) change obviously: A DOS peak appears at EF in the majority spin states and an energy gap is opened in the minority spin states. The effect of Cr in Co3Al is mainly to push the antibonding peak of the Co (A,C) atoms high on the energy scale and to form the energy gap around EF, and also to contribute to the large DOS peak at EF in the majority spin direction. The calculations indicate a ferromagnetic alignment between the Co and Cr spin moments. The calculated total magnetic moment decreases and becomes closer to the Slater–Pauling curve with increasing Cr content. This is mainly due to the decrease of the Co (A,C) spin moments. At the same time, the moments of Co (B) and Cr (B) only change slightly.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 320, Issue 7, April 2008, Pages 1345–1351
نویسندگان
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