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

doi:10.1016/j.ssc.2004.09.029

IMR OpenIR

	The electronic structure and the ferromagnetic properties of the organic radical 4-methacryloyloxy-2,2,6,6-tetramethyl-1-piperidinyloxyl (MOTMP)
	Yao, KL ; Zhu, L ; Liu, ZL
通讯作者	Yao, KL(klyao@hust.edu.cn)
	2004-12-01
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.
关键词	the organic magnet ab initio method electronic structure ferromagnetic properties
DOI	10.1016/j.ssc.2004.09.029
收录类别	SCI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000225166600002
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/81323
通讯作者	Yao, KL
作者单位	1.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China 2.Huazhong Univ Sci & Technol, State Key Lab Laser Technol, Wuhan 430074, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
推荐引用方式 GB/T 7714	Yao, KL,Zhu, L,Liu, ZL. 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	Yao, KL,Zhu, L,&Liu, ZL.(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	Yao, KL,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.