کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
8158288 1524877 2013 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The electronic structure and magnetic properties of Na[NpO2(OH)2] by first-principles calculations
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
The electronic structure and magnetic properties of Na[NpO2(OH)2] by first-principles calculations
چکیده انگلیسی
The electronic structure and the magnetic properties of Na[NpO2(OH)2] have been studied using the full-potential linearized augmented plane wave (FP-LAPW) method based on density-functional theory (DFT). The spin magnetic moments, the total and partial density of states (DOS) and the electronic band structure of the FM and AFM states are calculated. From the calculated results, we can see that Na[NpO2(OH)2] has a stable ferromagnetic ground state and an antiferromagnetic metastable state. In the FM states, the calculated magnetic moments reveal that the spin magnetic moments per molecule are 2.000µB, which mainly come from the NpO2+. The electronic structure shows that both the FM ground state and the AFM metastable state of the compound have semiconducting characteristics.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 343, October 2013, Pages 208-213
نویسندگان
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