کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1863969 | 1530644 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles electronic-structure calculation on the spin distribution and the conductive properties of (n-C3H7)4N[FeIIFeIII(dto)3] (dto = C2O2S2)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک و نجوم (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: First-principles electronic-structure calculation on the spin distribution and the conductive properties of (n-C3H7)4N[FeIIFeIII(dto)3] (dto = C2O2S2) First-principles electronic-structure calculation on the spin distribution and the conductive properties of (n-C3H7)4N[FeIIFeIII(dto)3] (dto = C2O2S2)](/preview/png/1863969.png)
چکیده انگلیسی
The first principles within the full potential linearized augmented plane wave (FP-LAPW) method with the self-interaction corrected (SIC) GGA + U approach were applied to study the compound of (n-C3H7)4N[FeIIFeIII(dto)3] (dto = C2O2S2). The density of states, the electronic band structure and the spin magnetic moment are calculated. The calculations reveal that the compound has a ferromagnetic interaction between the FeIII (S=1/2S=1/2) and FeII (S=2S=2) ions arising from the bridging dithiooxalato molecule. The spin magnetic moment mainly comes from the FeIII (S=1/2S=1/2) and FeII (S=2S=2) ions with little contribution from O, S, and C anion. By analysis of the band structure, we find that the compound has metallic property.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 363, Issues 5–6, 9 April 2007, Pages 482–486
Journal: Physics Letters A - Volume 363, Issues 5–6, 9 April 2007, Pages 482–486
نویسندگان
L. Zhu, K.L. Yao, Z.L. Liu,