First-principles study on the electronic structure and the ferromagnetic properties of NIT-2-O1

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	First-principles study on the electronic structure and the ferromagnetic properties of NIT-2-O1
	W. D. Zou ; Z. L. Liu ; K. L. Yao
刊名	Physica B-Condensed Matter
	2003
卷号	337 期号:1-4 页码:298-302
关键词	ab initio method organic magnets electronic structure ferromagnetic properties nitronyl nitroxide magnetic-properties radicals crystal
ISSN号	0921-4526
中文摘要	With the help of an ab initio method of the full-potential linearized augmented-plane-wave, the electronic band structure and its ferromagnetic (FM) intermolecular interactions for 2-(2-Hydroxyphenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-3-oxide- 1-oxyl (NIT-2-O1) are studied, in which the exchange-correlation effects of electrons are taken into account. 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. The origin of FM is also studied in detail. (C) 2003 Elsevier B.V. All rights reserved.
原文出处	://WOS:000185267800039
公开日期	2012-04-14
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/36221]
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	W. D. Zou,Z. L. Liu,K. L. Yao. First-principles study on the electronic structure and the ferromagnetic properties of NIT-2-O1[J]. Physica B-Condensed Matter,2003,337(1-4):298-302.
APA	W. D. Zou,Z. L. Liu,&K. L. Yao.(2003).First-principles study on the electronic structure and the ferromagnetic properties of NIT-2-O1.Physica B-Condensed Matter,337(1-4),298-302.
MLA	W. D. Zou,et al."First-principles study on the electronic structure and the ferromagnetic properties of NIT-2-O1".Physica B-Condensed Matter 337.1-4(2003):298-302.