First-principles study of the ferromagnetic and half-metallic properties of the fumarate-bridged polymer

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	First-principles study of the ferromagnetic and half-metallic properties of the fumarate-bridged polymer
	K. L. Yao; L. Zhu; Z. L. Liu
	2004
发表期刊	European Physical Journal B
ISSN	1434-6028
卷号	39 期号:3 页码:283-286
摘要	Density-functional theory (DFT) with generalized gradient approximation (GGA) is applied to study the electronic structure and the magnetic properties of ferromagnet [Cu(mu-C4H2O4)(NH3)(2)](n)(H2O)(m). The density of states, the electronic band structure and the spin magnetic moment are calculated. The calculations reveal that the compound has a stable half-metal-ferromagnetic ground state, and that there exists a dominant ferromagnetic interaction arising from the alkoxo-bridged dimeric part of the compound. The spin magnetic moment 1.0 mu(B) per molecule mainly comes from the Cu ion with little contribution from O, N, C anion.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. huazhong univ sci & technol, state key lab laser technol, 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
关键词	Coupled Organic Ferromagnets Compound Transition Complexes Systems Crystal Ligand Model 1-d
URL	查看原文
WOS记录号	WOS:000223348600001
引用统计	被引频次：13[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35684
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	K. L. Yao,L. Zhu,Z. L. Liu. First-principles study of the ferromagnetic and half-metallic properties of the fumarate-bridged polymer[J]. European Physical Journal B,2004,39(3):283-286.
APA	K. L. Yao,L. Zhu,&Z. L. Liu.(2004).First-principles study of the ferromagnetic and half-metallic properties of the fumarate-bridged polymer.European Physical Journal B,39(3),283-286.
MLA	K. L. Yao,et al."First-principles study of the ferromagnetic and half-metallic properties of the fumarate-bridged polymer".European Physical Journal B 39.3(2004):283-286.