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

IMR OpenIR

	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
Corresponding Author	Zhang, YS(zhangysthinker@hotmail.com)
	2005-04-15
Source Publication	PHYSICA B-CONDENSED MATTER
ISSN	0921-4526
Volume	358 Issue:1-4 Pages:216-223
Abstract	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.
Keyword	[Cu(L)(2)(N-3)(2)](n) azido group spin delocalization
DOI	10.1016/j.physb.2005.01.239
Indexed By	SCI
Language	英语
WOS Research Area	Physics
WOS Subject	Physics, Condensed Matter
WOS ID	WOS:000228603800029
Publisher	ELSEVIER SCIENCE BV
Citation statistics	Cited Times:5[WOS] [WOS Record] [Related Records in WOS]
Document Type	期刊论文
Identifier	http://ir.imr.ac.cn/handle/321006/82678
Collection	中国科学院金属研究所
Corresponding Author	Zhang, YS
Affiliation	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
Recommended Citation 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.

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