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
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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 | |
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. |
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