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
	2003
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	337 期号:1-4 页码:298-302
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.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. huazhong univ sci & technol, state key lab laser technol mat phys & chem, wuhan 430074, peoples r china. xianning teachers coll, dept phys, xianning 437005, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;zou, wd (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china
关键词	Ab Initio Method Organic Magnets Electronic Structure Ferromagnetic Properties Nitronyl Nitroxide Magnetic-properties Radicals Crystal
URL	查看原文
WOS记录号	WOS:000185267800039
引用统计	被引频次：2[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/321006/36221
专题	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.