First principles study on the electronic structure of the two chain compounds of M(N-3)(2) (HCOO) (CH3)(2)NH2 (M = Fe and Co)

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	First principles study on the electronic structure of the two chain compounds of M(N-3)(2) (HCOO) (CH3)(2)NH2 (M = Fe and Co)
	J. Zhang; K. L. Yao; Z. L. Liu; G. Y. Gao; X. C. Wang; Y. L. Li
	2008
发表期刊	Solid State Communications
ISSN	0038-1098
卷号	145 期号:1-2 页码:43-47
摘要	First principles calculations have been performed to study the electronic structure and the ferromagnetic properties on the two chain compounds of [M(N-3)(2) (HCOO)] [(CH3)(2)NH2] (M = Fe and Co). The relative stability of the ground state, the density of states and the electronic band structure are examined. The results reveal that antiferromagnetism (AFM) state is the ground state and ferromagnetism (FM) state is the metastable one for both of them. The two compounds exhibit semiconductor character with small gap in the FM state, while metallic in the AFM state. In the FM state, the magnetic moments mainly arise from the Fe and Co ions with little contribution from the nearest-neighboring N and O atoms due to the hybridization between the Fe or Co 3d states and the nearest-neighboring N and O 2p states. (C) 2007 Elsevier Ltd. All rights reserved.
部门归属	[zhang, j.; yao, k. l.; liu, z. l.; gao, g. y.; wang, x. c.; li, y. l.] huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;zhang, j (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;zhangjing_345@126.com
关键词	Organic Magnet Magnetic Semiconductors First Principles Electronic Structure Coupled Organic Ferromagnets Crystal-structure Magnetic-properties Complexes Azido Model
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33320
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. Zhang,K. L. Yao,Z. L. Liu,et al. First principles study on the electronic structure of the two chain compounds of M(N-3)(2) (HCOO) (CH3)(2)NH2 (M = Fe and Co)[J]. Solid State Communications,2008,145(1-2):43-47.
APA	J. Zhang,K. L. Yao,Z. L. Liu,G. Y. Gao,X. C. Wang,&Y. L. Li.(2008).First principles study on the electronic structure of the two chain compounds of M(N-3)(2) (HCOO) (CH3)(2)NH2 (M = Fe and Co).Solid State Communications,145(1-2),43-47.
MLA	J. Zhang,et al."First principles study on the electronic structure of the two chain compounds of M(N-3)(2) (HCOO) (CH3)(2)NH2 (M = Fe and Co)".Solid State Communications 145.1-2(2008):43-47.