Spin distribution and electronic structure of the ferromagnetic half-metal [Mn(bipy)(N-3)(2)]: Ab initio study

doi:10.1016/j.physb.2007.02.070

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	Spin distribution and electronic structure of the ferromagnetic half-metal [Mn(bipy)(N-3)(2)]: Ab initio study
	Li, Y. L.; Yao, K. L.; Liu, Z. L.
通讯作者	Li, Y. L.(liyanli128@163.com)
	2007-05-31
发表期刊	PHYSICA B-CONDENSED MATTER
ISSN	0921-4526
卷号	395 期号:1-2 页码:28-32
摘要	Ab initio calculations have been performed to study the electronic structure and the alternating ferromagnetic-antiferromagnetic interactions of the manganese(II)-azido one-dimensional compound: [Mn(bipy)(N-3)(2)] (bipy = 2,2'-bipyr-idine). The density of states, the total energy and the spin magnetic moment were calculated. The calculations predict that the compound [Mn(bipy)(N3)2] is a ferromagnetic half-metal and the spin magnetic moment is 4.000 mu(B) per molecule. At the same time, it has a metallic anti ferromagnetic metastable state. Based on the spin distribution obtained from ab initio calculations, we found that the spin populations are strongly positive on the Mn 21 ions. For the end-on (EO) azido groups, the magnetic moments are mainly distributed on the two terminal NI and N3 atoms, weakly positive on the central N2 atoms. While for the end-to-end (EE) azido groups, the magnetic moments of the terminal N6 atoms are larger and that of the other terminal N4 atoms are smaller. The analysis of the spin populations shows that the ferromagnetic coupling through the azido groups is resulted from a spin delocalization mechanism together with the spin polarization effect. The results of our calculation are in good agreement with the experiment. (C) 2007 Elsevier B.V. All rights reserved.
关键词	density functional theory density of states magnetic properties
DOI	10.1016/j.physb.2007.02.070
收录类别	SCI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000246741600005
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：3[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/89738
专题	中国科学院金属研究所
通讯作者	Li, Y. L.
作者单位	1.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China 3.CCAST, World Lab, Beijing 10080, Peoples R China
推荐引用方式 GB/T 7714	Li, Y. L.,Yao, K. L.,Liu, Z. L.. Spin distribution and electronic structure of the ferromagnetic half-metal [Mn(bipy)(N-3)(2)]: Ab initio study[J]. PHYSICA B-CONDENSED MATTER,2007,395(1-2):28-32.
APA	Li, Y. L.,Yao, K. L.,&Liu, Z. L..(2007).Spin distribution and electronic structure of the ferromagnetic half-metal [Mn(bipy)(N-3)(2)]: Ab initio study.PHYSICA B-CONDENSED MATTER,395(1-2),28-32.
MLA	Li, Y. L.,et al."Spin distribution and electronic structure of the ferromagnetic half-metal [Mn(bipy)(N-3)(2)]: Ab initio study".PHYSICA B-CONDENSED MATTER 395.1-2(2007):28-32.