First-principles study on the electronic structure and the ferromagnetic properties of the organic radical DTDA

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	First-principles study on the electronic structure and the ferromagnetic properties of the organic radical DTDA
	K. L. Yao; S. J. Luo; Z. L. Liu
	2003
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	325 期号:1-4 页码:380-384
摘要	First-principles calculations have been performed to study the electronic band structure and the ferromagnetic properties of the organic radical DTDA. The density of states, the total energy, and the spin magnetic moment were calculated. The calculations revea led that DTDA has a stable ferromagnetic ground state, and the spin magnetic moment per molecule is 2.0mu(B), which is in good agreement with the experimental value. It is found that the impaired electrons in this compound are localized in a molecular orbital constituted primarily of pi(NO) orbitals, and the main contribution of the spin magnetic momenmt comes from the pi(NO) orbitals. (C) 2002 Elsevier Science B.V. All rights reserved.
部门归属	state key lab laser technol, dept phys, wuhan 430074, peoples r china. huazhong univ sci & technol, wuhan 430074, peoples r china. hubei automot ind inst, dept basic sci, hubei 442002, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;luo, sj (reprint author), state key lab laser technol, dept phys, wuhan 430074, peoples r china
关键词	Dft Organic Magnet Electronic Structure Ferromagnetic Properties Spin-density Exchange
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WOS记录号	WOS:000180354600050
引用统计	被引频次：11[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/321006/36129
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	K. L. Yao,S. J. Luo,Z. L. Liu. First-principles study on the electronic structure and the ferromagnetic properties of the organic radical DTDA[J]. Physica B-Condensed Matter,2003,325(1-4):380-384.
APA	K. L. Yao,S. J. Luo,&Z. L. Liu.(2003).First-principles study on the electronic structure and the ferromagnetic properties of the organic radical DTDA.Physica B-Condensed Matter,325(1-4),380-384.
MLA	K. L. Yao,et al."First-principles study on the electronic structure and the ferromagnetic properties of the organic radical DTDA".Physica B-Condensed Matter 325.1-4(2003):380-384.