کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1596601 | 1515715 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles study of electronic structure of V 2AlC and V 2AlN
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
دانش مواد (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: First-principles study of electronic structure of V 2AlC and V 2AlN First-principles study of electronic structure of V 2AlC and V 2AlN](/preview/png/1596601.png)
چکیده انگلیسی
Electronic structures of the hexagonal V 2AlC and V 2AlN compounds with Cr2AlC-type structure are studied using the full-potential linearized augmented-plane-waves method within the generalized gradient approximation. The results show that the bonding is due to V-d-(C, N)-p and V-d-Al-p hybridizations, and the V-d-Al-p bonds are stronger in V 2AlN than in V 2AlC. The analysis of the band structure, charge density and total density-of-states at the Fermi level also indicated that V 2AlC and V 2AlN exhibit metallic electrical conductivity and V 2AlN should be more conductive than V 2AlC. We also find that the replacement of C with N will result in a more stable crystal structure.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Communications - Volume 144, Issues 7â8, November 2007, Pages 347-351
Journal: Solid State Communications - Volume 144, Issues 7â8, November 2007, Pages 347-351
نویسندگان
Changwen Zhang, Zhong Zhang, Peiji Wang, Yong Wang, Jianmin Dong, Naisheng Xing,