The ferromagnetic copper (II)-azido compound [Cu(L)(2)(N-3)(2)](n) [L=4-(dimethylamino)pyridine] studied by first-principle calculation

doi:10.1016/j.physb.2005.01.239

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	The ferromagnetic copper (II)-azido compound [Cu(L)(2)(N-3)(2)](n) [L=4-(dimethylamino)pyridine] studied by first-principle calculation
	Zhang, YS ; Yao, KL ; Liu, ZL
通讯作者	Zhang, YS(zhangysthinker@hotmail.com)
	2005-04-15
发表期刊	PHYSICA B-CONDENSED MATTER
ISSN	0921-4526
卷号	358 期号:1-4 页码:216-223
摘要	Cu2+ ions are doubly bridged by asymmetrical end-to-end (EE) azido groups in copper (II)-azido compound [Cu(L)(2)(N-3)(2)](n) [L = 4-(dimethylamino)pyridine]. The electronic structure of its ferromagnetic ground state has been calculated using the self-consistent full-potential linearized augmented plane wave method (FP_LAPW) based on the density functional theory (DFT). The result shows that spin distribution and ferromagnetic coupling in the title compound are dominated by the spin delocalization effect from Cu2+ ions toward the azido groups, but weak spin polarization effects also contribute to the magnetic coupling through the asymmetrical EE azido groups. (c) 2005 Elsevier B.V. All rights reserved.
关键词	[Cu(L)(2)(N-3)(2)](n) azido group spin delocalization
DOI	10.1016/j.physb.2005.01.239
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:000228603800029
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：5[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/321006/82678
专题	中国科学院金属研究所
通讯作者	Zhang, YS
作者单位	1.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China 2.Huazhong Univ Sci & Technol, State Key Lab Laser Technol, Wuhan 430074, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
推荐引用方式 GB/T 7714	Zhang, YS,Yao, KL,Liu, ZL. The ferromagnetic copper (II)-azido compound [Cu(L)(2)(N-3)(2)](n) [L=4-(dimethylamino)pyridine] studied by first-principle calculation[J]. PHYSICA B-CONDENSED MATTER,2005,358(1-4):216-223.
APA	Zhang, YS,Yao, KL,&Liu, ZL.(2005).The ferromagnetic copper (II)-azido compound [Cu(L)(2)(N-3)(2)](n) [L=4-(dimethylamino)pyridine] studied by first-principle calculation.PHYSICA B-CONDENSED MATTER,358(1-4),216-223.
MLA	Zhang, YS,et al."The ferromagnetic copper (II)-azido compound [Cu(L)(2)(N-3)(2)](n) [L=4-(dimethylamino)pyridine] studied by first-principle calculation".PHYSICA B-CONDENSED MATTER 358.1-4(2005):216-223.