The magnetic behavior and electronic structure of manganese (II)-azido complex Mn(L)(2)(N3)(2) (n) studied by first-principle calculation

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	The magnetic behavior and electronic structure of manganese (II)-azido complex Mn(L)(2)(N3)(2) (n) studied by first-principle calculation
	K. L. Yao; Y. S. Zhang; Z. L. Liu; L. H. Yu; X. L. Wang
	2006
发表期刊	Physics Letters A
ISSN	0375-9601
卷号	359 期号:3 页码:227-233
摘要	Manganese (II)-azido complex [Mn(L)(2)(N3)(2)](n) (L=4-cyanopyridine) has been studied with the self-consistent full-potential linearized augmented plane wave method (FP-LAPW) based on the density functional theory (DFT). Spin distributions in ferromagnetic and antiferromagnetic states of it have been obtained by the calculation. The result shows that magnetic coupling through azido groups should be attributed to the spin delocalization effect. (c) 2006 Elsevier B.V. All rights reserved.
部门归属	huazhong univ sci & technol, dept phys, 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	[Mn(l)(2)(N3)(n)] Azido Group End-on Azido Copper(Ii) Dinuclear Complex Crystal-structure Antiferromagnetic Interactions Magnetostructural Correlations Ferromagnetic Interaction Nickel(Ii) Complexes Compound Ligand Perchlorate
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34659
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	K. L. Yao,Y. S. Zhang,Z. L. Liu,et al. The magnetic behavior and electronic structure of manganese (II)-azido complex Mn(L)(2)(N3)(2) (n) studied by first-principle calculation[J]. Physics Letters A,2006,359(3):227-233.
APA	K. L. Yao,Y. S. Zhang,Z. L. Liu,L. H. Yu,&X. L. Wang.(2006).The magnetic behavior and electronic structure of manganese (II)-azido complex Mn(L)(2)(N3)(2) (n) studied by first-principle calculation.Physics Letters A,359(3),227-233.
MLA	K. L. Yao,et al."The magnetic behavior and electronic structure of manganese (II)-azido complex Mn(L)(2)(N3)(2) (n) studied by first-principle calculation".Physics Letters A 359.3(2006):227-233.