کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1804789 | 1024656 | 2006 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principle study on electronic structure and magnetic properties of organic transition metal compound: Trans-tetrachloro-bis-(pyridine)-rhenium
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: First-principle study on electronic structure and magnetic properties of organic transition metal compound: Trans-tetrachloro-bis-(pyridine)-rhenium First-principle study on electronic structure and magnetic properties of organic transition metal compound: Trans-tetrachloro-bis-(pyridine)-rhenium](/preview/png/1804789.png)
چکیده انگلیسی
The electronic structure and magnetic properties of the trans-tetrachloro-bis-(pyridine)-rhenium compound with the Re atom as the metallic magnetic center, were studied using the full potential linearized augmented plane wave method (FP-LAPW) within the density functional theory. The calculated total energies revealed that the compound has a stable antiferromagnetic (AFM) ground state, which is in agreement with the experiment. The band structure of the compound has a semiconductor character. The calculated magnetic moment per molecule is 3.00 μB, the magnetic moments are mainly from the Re atoms with a 5d3 electronic configuration. The AFM interaction between ferromagnetically coupled Re atom layers passes through the p orbitals of the Cl ligands near Re atoms.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Magnetism and Magnetic Materials - Volume 299, Issue 1, April 2006, Pages 35-40
Journal: Journal of Magnetism and Magnetic Materials - Volume 299, Issue 1, April 2006, Pages 35-40
نویسندگان
K.L. Yao, L.H. Yu, Z.L. Liu,