First-principle study on electronic structure and magnetic properties of molecular-based antiferromagnet: (2-amino-5-chloropyridinium)(2)CuBr4

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	First-principle study on electronic structure and magnetic properties of molecular-based antiferromagnet: (2-amino-5-chloropyridinium)(2)CuBr4
	L. H. Yu; K. L. Yao; Z. L. Liu; Y. S. Zhang; L. C. Xiang
	2007
发表期刊	Journal of Physics and Chemistry of Solids
ISSN	0022-3697
卷号	68 期号:12 页码:2411-2415
摘要	The electronic structure and magnetic properties of the (2-amino-5-chloropyridinium)(2)CuBr4 compound were studied using the full potential augmented plane wave plus local-orbitals method (FP-APW +lo) within density functional theory. The Cu atoms are the magnetic centers, magnetic moments originate mainly from the Cu 3d and Br 4p states, leading to a total magnetic moment of 1.00 mu(B) per molecule. There is an important hybridization between the Cu 3d and Br 4p states, which causes the magnetic interactions between the Cu centers to pass through the Br p-orbitals near the Cu atoms. According to the self-consistent total energies, it was found that in the ground state there exist antiferromagnetic interactions for both intraplanar and interplanar magnetic exchange, but the latter is much weaker than the former. (c) 2007 Elsevier Ltd. All rights reserved.
部门归属	[yu, l. h.; yao, k. l.; liu, z. l.; zhang, y. s.; xiang, l. c.] huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;yu, lh (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;yulihua-wuhan@sohu.com
关键词	Magnetic Materials Organic Compounds Ab Initio Calculations Magnetic Properties S=1/2 Heisenberg Antiferromagnets Superconductivity Ferromagnetism La2cuo4
URL	查看原文
WOS记录号	WOS:000252079800031
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/321006/34009
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. H. Yu,K. L. Yao,Z. L. Liu,et al. First-principle study on electronic structure and magnetic properties of molecular-based antiferromagnet: (2-amino-5-chloropyridinium)(2)CuBr4[J]. Journal of Physics and Chemistry of Solids,2007,68(12):2411-2415.
APA	L. H. Yu,K. L. Yao,Z. L. Liu,Y. S. Zhang,&L. C. Xiang.(2007).First-principle study on electronic structure and magnetic properties of molecular-based antiferromagnet: (2-amino-5-chloropyridinium)(2)CuBr4.Journal of Physics and Chemistry of Solids,68(12),2411-2415.
MLA	L. H. Yu,et al."First-principle study on electronic structure and magnetic properties of molecular-based antiferromagnet: (2-amino-5-chloropyridinium)(2)CuBr4".Journal of Physics and Chemistry of Solids 68.12(2007):2411-2415.