First-principles studies on the conductive and ferromagnetic properties of Mn(ins)( mu(1,1)-N-3(CH3OH) (2)

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	First-principles studies on the conductive and ferromagnetic properties of Mn(ins)( mu(1,1)-N-3(CH3OH) (2)
	K. L. Yao; N. Liu; Z. L. Liu; Y. L. Li; G. Y. Gao
	2007
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	392 期号:1-2 页码:318-322
摘要	First-principles calculations have been performed to study the electronic band structure and ferromagnetic properties of [Mn(ins) (mu(1), (1)-N3)(CH3OH)](2). The calculations were based on the density functional theory (DFT) and the full potential linearized augmented plane wave (FPLAPW) method. The total and partial density of states (DOS), the spin magnetic moments and the electronic band structure were calculated. The results reveal that the compound shows semiconductive properties. The spin magnetic moment per molecule is about 8.08 mu(B), which mainly comes from Mn3+, and is in good agreement with the experimental results. (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.;yao, kl (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;klyao@hust.edu.cn liuna0720@126.com
关键词	First Principles Azido Group Ferromagnetic Electronic Structure Copper (Ii)-azido Compound End-on Azido Magnetic-properties Magnetostructural Correlations Structural-characterization Nickel(Ii) Complexes Electronic-structure Crystal-structures Bridging Ligand Systems
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33986
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	K. L. Yao,N. Liu,Z. L. Liu,et al. First-principles studies on the conductive and ferromagnetic properties of Mn(ins)( mu(1,1)-N-3(CH3OH) (2)[J]. Physica B-Condensed Matter,2007,392(1-2):318-322.
APA	K. L. Yao,N. Liu,Z. L. Liu,Y. L. Li,&G. Y. Gao.(2007).First-principles studies on the conductive and ferromagnetic properties of Mn(ins)( mu(1,1)-N-3(CH3OH) (2).Physica B-Condensed Matter,392(1-2),318-322.
MLA	K. L. Yao,et al."First-principles studies on the conductive and ferromagnetic properties of Mn(ins)( mu(1,1)-N-3(CH3OH) (2)".Physica B-Condensed Matter 392.1-2(2007):318-322.