Ab initio studies on the stability, magnetic property and electronic structure of the molecule-based magnet: Mn-2(dpp)(2)(H2O)(2)Cl-4 center dot 2H(2)O, dpp=2,3-bis(2-paridyl) pyrazine

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	Ab initio studies on the stability, magnetic property and electronic structure of the molecule-based magnet: Mn-2(dpp)(2)(H2O)(2)Cl-4 center dot 2H(2)O, dpp=2,3-bis(2-paridyl) pyrazine
	S. W. Fan; K. L. Yao; Z. L. Liu; Z. W. Wang
	2008
发表期刊	Solid State Communications
ISSN	0038-1098
卷号	145 期号:7-8 页码:364-367
摘要	In order to study the stability and the magnetic properties of the molecule-based magnetic compound [Mn-2(dpp)(2)(H2O)(2)Cl-4]center dot 2H(2)O, dpp = 2, 3-bis(2-pyridyl) pyrazine, we employ the full potential linearized augmented plane-wave method within the generalized gradient approximation (GGA) to calculate the total energy, the magnetic moments and the electronic structure for the title compound. The calculations reveal that the compound [Mn-2(dpp)(2)(H2O)(2)Cl-4]center dot 2H(2)O, dpp = 2,3-bis(2-pyridyl) pyrazine has stable ferromagnetic ground state, and the spin magnetic moment per molecule is about 9.8 mu B, which mainly comes from the Mn. There exists a dominant intra-molecule ferromagnetic interaction through the double chloro-bridge between Mn2+ ions. The total density of states show this compound is a semiconductor. The computation is in agreement with the experiment. (C) 2007 Elsevier Ltd. All rights reserved.
部门归属	[fan, s. w.; yao, k. l.; liu, z. l.; wang, z. w.] huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;fan, sw (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;fansw1129@126.com klyao@hust.edu.cn
关键词	Organic Magnetic Semiconductors Ab Initio Method Electronic Structure Ferromagnetic Properties Copper(Ii) Binuclear Compounds Transition-metal-complexes Density-functional Theory Iron-sulfur Clusters Organic Ferromagnets Theoretical-model Systems
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32737
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	S. W. Fan,K. L. Yao,Z. L. Liu,et al. Ab initio studies on the stability, magnetic property and electronic structure of the molecule-based magnet: Mn-2(dpp)(2)(H2O)(2)Cl-4 center dot 2H(2)O, dpp=2,3-bis(2-paridyl) pyrazine[J]. Solid State Communications,2008,145(7-8):364-367.
APA	S. W. Fan,K. L. Yao,Z. L. Liu,&Z. W. Wang.(2008).Ab initio studies on the stability, magnetic property and electronic structure of the molecule-based magnet: Mn-2(dpp)(2)(H2O)(2)Cl-4 center dot 2H(2)O, dpp=2,3-bis(2-paridyl) pyrazine.Solid State Communications,145(7-8),364-367.
MLA	S. W. Fan,et al."Ab initio studies on the stability, magnetic property and electronic structure of the molecule-based magnet: Mn-2(dpp)(2)(H2O)(2)Cl-4 center dot 2H(2)O, dpp=2,3-bis(2-paridyl) pyrazine".Solid State Communications 145.7-8(2008):364-367.