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
Source Publication	Journal of Magnetism and Magnetic Materials
ISSN	0304-8853
Volume	312 Issue:1 Pages:L1-L4
Abstract	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.
description.department	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
Keyword	First-principles Antiferromagnetic States Hybridization Organic Magnets Charge-transfer Salts Temperature
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WOS ID	WOS:000245793800001
Citation statistics	Cited Times:1[WOS] [WOS Record] [Related Records in WOS]
Document Type	期刊论文
Identifier	http://ir.imr.ac.cn/handle/321006/33665
Collection	中国科学院金属研究所
Recommended Citation 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.

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