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[1]俎凤霞,刘敏敏.Ni［N(CN)2］2的电子结构的第一性原理研究[J].武汉工程大学学报,2010,(11):104-107.[doi:10.3969/j.issn.16742869.2010.11.028]
　ZU Feng xia,LIU Min min.Study on firstprinciples of electronic structure of Ni［N(CN)2］2[J].Journal of Wuhan Institute of Technology,2010,(11):104-107.[doi:10.3969/j.issn.16742869.2010.11.028]
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Ni［N(CN)2］2的电子结构的第一性原理研究(/HTML)
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《武汉工程大学学报》[ISSN:1674-2869/CN:42-1779/TQ]

卷:
期数:
2010年11期
页码:
104-107
栏目:
机电与信息工程
出版日期:
2010-11-30

文章信息/Info

Title:

Study on firstprinciples of electronic structure
of Ni［N(CN)2］2
文章编号:
16742869(2010)11010404
作者:
俎凤霞;  刘敏敏
武汉工程大学理学院,湖北 武汉 430074
Author(s):
ZU Fengxia;  LIU Minmin
School of Science, Wuhan Institute of Technology, Wuhan 430074, China
关键词:
态密度; 电子结构; 铁磁耦合
Keywords:
density of states;  electronic structure;  ferromagnetic coupling
分类号:
O482.54
DOI:
10.3969/j.issn.16742869.2010.11.028
文献标志码:
A
摘要:
运用密度泛函理论(DFT)并采用全势线性缀加平面波(FPLAPW)方法对分子磁体Ni［N(CN)2］2的电子结构和磁性质进行了计算.通过总能量、态密度以及自旋磁矩分布系统地研究了体系基态的相对稳定性和电子结构.结果表明,基态的Ni［N(CN)2］2是一个分子基铁磁半导体.基态的态密度计算给出了磁性的主要来源是分子中的Ni成分.
Abstract:
This paper is devoted to examining the electronic structure and magnetic behavior of moleculebased magnet Ni［N(CN)2］2, using first principles within the full potential linearized augmented plane wave (FPLAPW) method based on the density functional theory (DFT). The total energy and the density of states and atomic spin magnetic moments are calculated and discussed. Ni［N(CN)2］2 is found to stabilize in a ferromagnetic semiconductor. the ferromagnetic interaction originates mainly from the Ni atoms.

参考文献/References:

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备注/Memo

备注/Memo:
收稿日期：20100527作者简介：俎凤霞(1979)，女，山西岚县人，讲师，硕士研究生.研究方向：分子磁体的第一性原理计算.
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