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
刊名	Physica B-Condensed Matter
	2007
卷号	392 期号:1-2 页码:318-322
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
ISSN号	0921-4526
中文摘要	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.
原文出处	://WOS:000245484200051
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/33986]
专题	金属研究所_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.