کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1803617 | 1024622 | 2009 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles study on the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn2(H2O)5Mo(CN)7·4H2O (α phase)
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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
First-principles calculations have been performed to study the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn2(H2O)5Mo(CN)7·4H2O (α phase).The calculations were based on density-functional theory and the full potential linearized augmented plane wave method (FP-LAPW). The calculated total energies revealed that the compound has a stable ferromagnetic (FM) ground state, which is in agreement with the experiments. The electronic structure of the compound has a half-metallic behavior. The calculated magnetic moment per molecule is about 15.000 μB, the magnetic moment are mainly from Mo and Mn atoms with d electronic configuration. It is also found that there exists ferromagnetic interaction between low-spin Mo2+ and high-spin Mn3+ ions through the Mo-C-N-Mn linear linkages.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 321, Issue 14, July 2009, Pages 2200-2203
Journal: Journal of Magnetism and Magnetic Materials - Volume 321, Issue 14, July 2009, Pages 2200-2203
نویسندگان
H.M. Huang, S.J. Luo, K.L. Yao,