First-principles study on ferromagnetic intermolecular interactions of pure organic solid: 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl

doi:10.1016/S0304-8853(03)00114-8

IMR OpenIR

	First-principles study on ferromagnetic intermolecular interactions of pure organic solid: 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl
	Zou, WD ; Liu, ZL ; Yao, KL
通讯作者	Zou, WD()
	2003-07-01
发表期刊	JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
ISSN	0304-8853
卷号	263 期号:3 页码:360-365
摘要	With the help of ab initio method of the full potential linearized augmented-plan-wave, electronic band structure and its ferromagnetic intermolecular interactions for 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl are studied, where the exchange-correlation effects of electrons are accounted for. The total and partial density of states and atomic spin magnetic moments are calculated and discussed. 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 radicals. It is also found that there exists ferromagnetic intermolecular interaction in the compound. (C) 2003 Elsevier Science B.V. All rights reserved.
关键词	ab initio method the organic magnet electronic structure ferromagnetic properties
DOI	10.1016/S0304-8853(03)00114-8
收录类别	SCI
语种	英语
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Condensed Matter
WOS记录号	WOS:000184038400017
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：3[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/321006/117521
专题	中国科学院金属研究所
通讯作者	Zou, WD
作者单位	1.Huazhong Univ Sci & Technol, Dept Phys, State Key Lab Laser Technol, Wuhan 430074, Peoples R China 2.Xianning Teachers Coll, Dept Phys, Xianning 437005, 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	Zou, WD,Liu, ZL,Yao, KL. First-principles study on ferromagnetic intermolecular interactions of pure organic solid: 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl[J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,2003,263(3):360-365.
APA	Zou, WD,Liu, ZL,&Yao, KL.(2003).First-principles study on ferromagnetic intermolecular interactions of pure organic solid: 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl.JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,263(3),360-365.
MLA	Zou, WD,et al."First-principles study on ferromagnetic intermolecular interactions of pure organic solid: 2-(5-pyrimidinyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-3-oxoimidazol-1-oxyl".JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 263.3(2003):360-365.