First-principle study on electronic structure and magnetic properties of organic transition metal compound: Trans-tetrachloro-bis-(pyridine)-rhenium

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	First-principle study on electronic structure and magnetic properties of organic transition metal compound: Trans-tetrachloro-bis-(pyridine)-rhenium
	K. L. Yao; L. H. Yu; Z. L. Liu
	2006
发表期刊	Journal of Magnetism and Magnetic Materials
ISSN	0304-8853
卷号	299 期号:1 页码:35-40
摘要	The electronic structure and magnetic properties of the trans-tetrachloro-bis-(pyridine)-rhenium compound with the Re atom as the metallic magnetic center, were studied using the full potential linearized augmented plane wave method (FP-LAPW) within the density functional theory. The calculated total energies revealed that the compound has a stable antiferromagnetic (AFM) ground state, which is in agreement with the experiment. The band structure of the compound has a semiconductor character. The calculated magnetic moment per molecule is 3.00(mu B), the magnetic moments are mainly from the Re atoms with a 5d(3) electronic configuration. The AFM interaction between ferromagnetically coupled Re atom layers passes through the p orbitals of the Cl ligands near Re atoms. (C) 2005 Elsevier B.V. All rights reserved.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. huazhong univ sci & technol, state key lab laser technol, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;yao, kl (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;klyao@hust.edu.cn
关键词	Fp-lapw Method Organic Magnet Electronic Structure Magnetic Properties Ferromagnetism
URL	查看原文
WOS记录号	WOS:000234666800005
引用统计	被引频次：2[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/321006/34658
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	K. L. Yao,L. H. Yu,Z. L. Liu. First-principle study on electronic structure and magnetic properties of organic transition metal compound: Trans-tetrachloro-bis-(pyridine)-rhenium[J]. Journal of Magnetism and Magnetic Materials,2006,299(1):35-40.
APA	K. L. Yao,L. H. Yu,&Z. L. Liu.(2006).First-principle study on electronic structure and magnetic properties of organic transition metal compound: Trans-tetrachloro-bis-(pyridine)-rhenium.Journal of Magnetism and Magnetic Materials,299(1),35-40.
MLA	K. L. Yao,et al."First-principle study on electronic structure and magnetic properties of organic transition metal compound: Trans-tetrachloro-bis-(pyridine)-rhenium".Journal of Magnetism and Magnetic Materials 299.1(2006):35-40.