First-principles study on the electronic structure and magnetic properties of metallic antiferromagnet C7H3S2N2

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	First-principles study on the electronic structure and magnetic properties of metallic antiferromagnet C7H3S2N2
	Y. L. Li; K. L. Yao; Z. L. Liu
	2007
发表期刊	Journal of Magnetism and Magnetic Materials
ISSN	0304-8853
卷号	312 期号:1 页码:L1-L4
摘要	First-principles full potential linearized augmented plane wave (FPLAPW) calculations have been performed to study the electronic structure and the magnetic properties of 3-Cyanobenzo-1,3,2-dithiazolyl,C7H3S2N2. The density of states (DOS), the total energy of the cell, and the spontaneous magnetic moment of C7H3S2N2 were all calculated. The calculations reveal that the low-temperature phase of the compound C7H3S2N2 has a stable metal-antiferromagnetic ground state, and there exists an antiferromagnetically coupled interactions between the dithiazolyl radical(1), which is in good agreement with experiment. (C) 2006 Elsevier B.V. All rights reserved.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. ccast, world lab, beijing 100080, peoples r china.;li, yl (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;liyanli128@163.com klyao@hust.edu.cn
关键词	First-principles Antiferromagnetic States Hybridization Organic Magnets Charge-transfer Salts Temperature
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WOS记录号	WOS:000245793800001
引用统计	被引频次：1[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/321006/33665
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. L. Li,K. L. Yao,Z. L. Liu. First-principles study on the electronic structure and magnetic properties of metallic antiferromagnet C7H3S2N2[J]. Journal of Magnetism and Magnetic Materials,2007,312(1):L1-L4.
APA	Y. L. Li,K. L. Yao,&Z. L. Liu.(2007).First-principles study on the electronic structure and magnetic properties of metallic antiferromagnet C7H3S2N2.Journal of Magnetism and Magnetic Materials,312(1),L1-L4.
MLA	Y. L. Li,et al."First-principles study on the electronic structure and magnetic properties of metallic antiferromagnet C7H3S2N2".Journal of Magnetism and Magnetic Materials 312.1(2007):L1-L4.