The electronic structure and the ferromagnetic properties of the organic radical 4-methacryloyloxy-2,2,6,6-tetramethyl-1-piperidinyloxyl (MOTMP)

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	The electronic structure and the ferromagnetic properties of the organic radical 4-methacryloyloxy-2,2,6,6-tetramethyl-1-piperidinyloxyl (MOTMP)
	K. L. Yao; L. Zhu; Z. L. Liu
	2004
发表期刊	Solid State Communications
ISSN	0038-1098
卷号	132 期号:10 页码:657-660
摘要	The ab initio method of the full potential linearized augmented-plane-wave has been used to study the electronic band structure and the ferromagnetic (FM) properties of the organic radical MOTMP. The total and the partial density of states and the atomic spin magnetic moments are calculated. The calculation revealed that MOTMP has a stable ferromagnetic ground state and the spin magnetic moment is 1.0 mu(B) per molecule, which is in good agreement with the experimental value. It is found that the unpaired electrons in this compound are localized in a molecular orbital constituted primarily of pi*(NO) orbital and the main contribution of the spin magnetic moment comes from the NO free radical. It is also found that there exists ferromagnetic intermolecular interaction in the compound. (C) 2004 Elsevier Ltd. All rights reserved.
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 wl-zl4l@163.com
关键词	The Organic Magnet Ab Initio Method Electronic Structure Ferromagnetic Properties Generalized Gradient Approximation 1st-principles Model
URL	查看原文
WOS记录号	WOS:000225166600002
引用统计	被引频次：7[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/321006/35683
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. The electronic structure and the ferromagnetic properties of the organic radical 4-methacryloyloxy-2,2,6,6-tetramethyl-1-piperidinyloxyl (MOTMP)[J]. Solid State Communications,2004,132(10):657-660.
APA	K. L. Yao,L. Zhu,&Z. L. Liu.(2004).The electronic structure and the ferromagnetic properties of the organic radical 4-methacryloyloxy-2,2,6,6-tetramethyl-1-piperidinyloxyl (MOTMP).Solid State Communications,132(10),657-660.
MLA	K. L. Yao,et al."The electronic structure and the ferromagnetic properties of the organic radical 4-methacryloyloxy-2,2,6,6-tetramethyl-1-piperidinyloxyl (MOTMP)".Solid State Communications 132.10(2004):657-660.