کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1805178 | 1024671 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles study on the metallic antiferromagnet Co[PhPO3]·H2O
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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
The electronic structure and the magnetic properties of transition metal phosphonate Co(PhPO3)·H2O have been studied by first-principles within the density-functional theory (DFT) and the full potential linearized augmented plane wave (FP-LAPW) method. The total energy, the total magnetic moment, the atomic spin magnetic moments and the density of states(DOS) of Co(PhPO3)·H2O were all calculated. The calculations reveal that the title compound is a metallic antiferromagnet and has a metallic ferromagnetic metastable state, which are in good agreement with the experiment. The spin magnetic moment of Co(PhPO3)·H2O is about 4.93 μB per molecule, and it is mainly assembled at the cobalt atom, at the same time, with a little contribution from the P, O1, O2, O3.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 312, Issue 1, May 2007, Pages 16-20
Journal: Journal of Magnetism and Magnetic Materials - Volume 312, Issue 1, May 2007, Pages 16-20
نویسندگان
K.L. Yao, X.L. Li, Z.L. Liu, Y.L. Li, G.Y. Gao,