Electronic structure of the organic half-metallic magnet 2-(4-nitrophenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl 3-N-oxide

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	Electronic structure of the organic half-metallic magnet 2-(4-nitrophenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl 3-N-oxide
	S. J. Luo ; K. L. Yao
刊名	Physical Review B
	2003
卷号	67 期号:21
关键词	ferromagnetic properties ab-initio p-npnn nitroxide radicals crystal
ISSN号	1098-0121
中文摘要	Ab initio calculations have been performed to study the electronic band structure and ferromagnetic properties of the organic radical p-NPNN. The density of states, the total energy, and the spin magnetic moment were calculated. The calculations revealed that the delta phase of p-NPNN has a stable ferromagnetic ground state and the spin magnetic moment per molecule is 1.0mu(B), which is in good agreement with the experimental value. It is found that an unpaired electron in this compound is localized in a single occupied molecular orbital (SOMO) constituted primarily of pi (NO) orbitals and the main contribution of the spin magnetic moment comes from the pi (NO) orbitals. By analysis of the band structure, we find that the delta-phase crystal of p-NPNN may be a half-metallic magnet.
原文出处	://WOS:000184011100058
公开日期	2012-04-14
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/35949]
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	S. J. Luo,K. L. Yao. Electronic structure of the organic half-metallic magnet 2-(4-nitrophenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl 3-N-oxide[J]. Physical Review B,2003,67(21).
APA	S. J. Luo,&K. L. Yao.(2003).Electronic structure of the organic half-metallic magnet 2-(4-nitrophenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl 3-N-oxide.Physical Review B,67(21).
MLA	S. J. Luo,et al."Electronic structure of the organic half-metallic magnet 2-(4-nitrophenyl)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl 3-N-oxide".Physical Review B 67.21(2003).