Ab initio study of electronic structure and magnetic properties of copper (II) terephthalate

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	Ab initio study of electronic structure and magnetic properties of copper (II) terephthalate
	L. Zhu ; K. L. Yao ; Z. L. Liu
刊名	Physica B-Condensed Matter
	2005
卷号	370 期号:1-4 页码:104-109
关键词	ab initio FP-LAPW electronic structure ferromagnetic properties organic ferromagnets polymer
ISSN号	0921-4526
中文摘要	The first principles within the full potential linearized augmented plane wave (FP-LAPW) method was applied to study the compound of Cutp(OH2)(2). The density of states, the electronic band structure and the spin magnetic moment are calculated. The calculations reveal that the compound has a ferromagnetic interaction arising from the bridging water molecule. The spin magnetic moment 1.0 mu(B) per molecule mainly comes from the Cu ion with little contribution from O, C anion. (c) 2005 Elsevier B.V. All rights reserved.
原文出处	://WOS:000234057800015
公开日期	2012-04-14
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/35299]
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	L. Zhu,K. L. Yao,Z. L. Liu. Ab initio study of electronic structure and magnetic properties of copper (II) terephthalate[J]. Physica B-Condensed Matter,2005,370(1-4):104-109.
APA	L. Zhu,K. L. Yao,&Z. L. Liu.(2005).Ab initio study of electronic structure and magnetic properties of copper (II) terephthalate.Physica B-Condensed Matter,370(1-4),104-109.
MLA	L. Zhu,et al."Ab initio study of electronic structure and magnetic properties of copper (II) terephthalate".Physica B-Condensed Matter 370.1-4(2005):104-109.