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

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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
	Y. S. Zhang; K. L. Yao; Z. L. Liu
	2005
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.
description.department	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. huazhong univ sci & technol, state key lab laser technol, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;zhang, ys (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;zhangysthinker@hotmail.com
Keyword	[Cu(l)(2)(N-3)(2)](n) Azido Group Spin Delocalization End-to-end Magnetostructural Correlations Magnetic-properties Molecular Magnets Crystal-structure On Azido Antiferromagnetic Interactions Nickel(Ii) Complexes Dinuclear Complex Bridges
URL	查看原文
Document Type	期刊论文
Identifier	http://ir.imr.ac.cn/handle/321006/35244
Collection	中国科学院金属研究所
Recommended Citation GB/T 7714	Y. S. Zhang,K. L. Yao,Z. L. Liu. 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	Y. S. Zhang,K. L. Yao,&Z. L. Liu.(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	Y. S. Zhang,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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