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
刊名	PHYSICA B-CONDENSED MATTER
	2005-04-15
卷号	358 期号:1-4 页码:216-223
关键词	[Cu(L)(2)(N-3)(2)](n) azido group spin delocalization
ISSN号	0921-4526
DOI	10.1016/j.physb.2005.01.239
通讯作者	Zhang, YS(zhangysthinker@hotmail.com)
英文摘要	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.
WOS研究方向	Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000228603800029
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/82677]
专题	金属研究所_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, State Key Lab Laser Technol, Wuhan 430074, Peoples R China 2.Huazhong Univ Sci & Technol, Dept Phys, 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.