کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1803016 1024608 2009 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principle study on the electronic structure and the anti-ferromagnetic properties of the organic–inorganic hybrid compound [Co(μ1,3-SCN)2(μ1,6-dmpzdo)]n
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
First-principle study on the electronic structure and the anti-ferromagnetic properties of the organic–inorganic hybrid compound [Co(μ1,3-SCN)2(μ1,6-dmpzdo)]n
چکیده انگلیسی

The electronic and the magnetic properties of the molecule-based magnet [Co(μ1,3-SCN)2(μ1,6-dmpzdo)]n (where dmpzdo=2,5-dimethylpyrazine-1,4-dioxide) have been investigated using first-principles, namely density-functional theory (DFT) with the generalized gradient approximation (GGA) method and the full-potential linearized augmented plane-wave method (FP_LAPW). The total energy, the spin magnetic moments and the density of states (DOSs) were all calculated and spin distributions in ferromagnetic and anti-ferromagnetic (AFM) states of it have been obtained by the calculation. The electronic structure and magnetic coupling between cobalt ions along chain are discussed, and the calculations reveal that the compound [Co(μ1,3-SCN)2(μ1,6-dmpzdo)]n has a stable anti-ferromagnetic ground state, which is in good agreement with the experimental results.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 321, Issue 19, October 2009, Pages 3364–3367
نویسندگان
, ,