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

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	Spin distribution and electronic structure of the ferromagnetic half-metal Mn(bipy)(N-3)(2) : Ab initio study
	Y. L. Li; K. L. Yao; Z. L. Liu
	2007
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.
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. ccast, world lab, beijing 10080, peoples r china.;li, yl (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;liyanli128@163.com klyao@hust.edu.cn
关键词	Density Functional Theory Density Of States Magnetic Properties End-on Azido Magnetic-properties Crystal-structure Complexes Compound Systems Bridge Copper Chain State
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33664
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. L. Li,K. L. Yao,Z. L. Liu. 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	Y. L. Li,K. L. Yao,&Z. L. Liu.(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	Y. L. Li,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.