کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1865618 | 1037850 | 2006 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio study of the electronic structure of the molecule-based ferromagnet Co[N(CN)2]2
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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: Ab initio study of the electronic structure of the molecule-based ferromagnet Co[N(CN)2]2 Ab initio study of the electronic structure of the molecule-based ferromagnet Co[N(CN)2]2](/preview/png/1865618.png)
چکیده انگلیسی
We have investigated the electronic and magnetic properties of the molecule-based magnet Co[N(CN)2]2 using the full potential linearized augmented plane wave (FP-LAPW) method. The relative stability of the ground state, density of states and charge distributions were examined. Total energy calculations reveals that the ferromagnetic phase is a stable ground state for Co[N(CN)2]2 in agreement with the previous experimental findings. It is noteworthy that we predict the Co[N(CN)2]2 is a ferromagnetic semiconductor with a small band gap of 0.027 eV, and the semiconductor property can be connected to the strong crystal field splitting of Co2+ 3d states for Co[N(CN)2]2. Such a molecule-based ferromagnetic semiconductor would offer a potential for semiconductor applications, therefore, an experimental confirmation of our theoretical predictions is encouraged.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physics Letters A - Volume 349, Issue 5, 16 January 2006, Pages 384-387
Journal: Physics Letters A - Volume 349, Issue 5, 16 January 2006, Pages 384-387
نویسندگان
F.X. Zu, S.Z. Xia,