کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1805321 1024678 2006 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles study on the electronic structure and the ferromagnetic properties of the organic-inorganic hybrid compound Cr[(H3N-(CH2)2-PO3)(Cl)(H2O)]
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
First-principles study on the electronic structure and the ferromagnetic properties of the organic-inorganic hybrid compound Cr[(H3N-(CH2)2-PO3)(Cl)(H2O)]
چکیده انگلیسی
Using first-principles, namely density-functional theory (DFT) with generalized gradient approximation (GGA) method [Yu et al., Physica B 337 (2003) 102; Debernardiet al., Mater. Sci. Eng. C 23 (2003) 743; Charlotet al., J. Am. Chem. Soc 108 (1986) 2574; Andersen, Phys. Rev. B 12 (1975) 3060] and local spin density approximation (LSDA) method [Perdew, Wang, Phys. Rev. B 45 (1992) 13244], the electronic structure and the ferromagnetic properties of organic-inorganic hybrid chromium (II) organophosphonate Cr[(H3N-(CH2)2-PO3)(Cl)(H2O)] are investigated. The density of states, the total energy of the cell, and the spin magnetic moment of Cr[(H3N-(CH2)2-PO3)(Cl)(H2O)] were calculated. The calculations reveal that the compound Cr[(H3N-(CH2)2-PO3)(Cl)(H2O)] has a stable metal-ferromagnetic ground state, and the spin magnetic moment per molecule is about 2.000 μB, which comes mainly from Cr and O_{4}. The computation is in good agreement with experiment.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 301, Issue 1, June 2006, Pages 112-117
نویسندگان
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