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)

doi:10.1016/j.ssc.2007.10.003

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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)
	Zhang, J.1; Yao, K. L.1,2; Liu, Z. L.1; Gao, G. Y.1; Wang, X. C.1; Li, Y. L.1
通讯作者	Zhang, J.(zhangjing_345@126.com)
	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.
关键词	organic magnet magnetic semiconductors first principles electronic structure
DOI	10.1016/j.ssc.2007.10.003
收录类别	SCI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000251976300010
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/95503
专题	中国科学院金属研究所
通讯作者	Zhang, J.
作者单位	1.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
推荐引用方式 GB/T 7714	Zhang, J.,Yao, K. L.,Liu, Z. L.,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	Zhang, J.,Yao, K. L.,Liu, Z. L.,Gao, G. Y.,Wang, X. C.,&Li, Y. L..(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	Zhang, J.,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.