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

IMR OpenIR

	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
	2003
发表期刊	Physical Review B
ISSN	1098-0121
卷号	67 期号:21
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.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. yanshan univ, dept phys, qinhuangdao 066004, peoples r china. hubei automot ind inst, hubei 442002, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;luo, sj (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china
关键词	Ferromagnetic Properties Ab-initio P-npnn Nitroxide Radicals Crystal
URL	查看原文
WOS记录号	WOS:000184011100058
引用统计	被引频次：42[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/321006/35949
专题	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).