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
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.
部门归属	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
关键词	[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
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35244
专题	中国科学院金属研究所
推荐引用方式 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.