Theoretical studies on the spin distribution on the dihalide-bridged polymer metallic antiferromagnet Fe(thiazole)(2)Cl-2

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	Theoretical studies on the spin distribution on the dihalide-bridged polymer metallic antiferromagnet Fe(thiazole)(2)Cl-2
	L. Zhu ; K. L. Yao ; Z. L. Liu
刊名	Physics Letters A
	2006
卷号	353 期号:2-3 页码:245-249
关键词	DFT antiferromagnet electronic structure half-metallic charge-transfer salts susceptibility 1st-principles anions
ISSN号	0375-9601
中文摘要	First-principles calculations have been performed to study the electronic band structure and the magnetic properties for the polymeric compound of Fe(thiazole)(2)Cl-2. The calculations were based on density-functional theory and the full potential linearized augmented plane wave. From the total and the partial density of states and the atomic spin magnetic moments, it is found that Fe(thiazole)(2)Cl-2 is a metallic antiferromagnet and has a half-metallic (HM) ferromagnetic metastable state. The spin magnetic moments of Fe(thiazole)(2)Cl-2 is mainly assembled at the iron atom, with a little contributions from the chlorine, nitrogen, sulfur, carbon atoms. Based on the spin distribution obtained from calculation, it is found that the ferromagnetic intrachain coupling results from a spin delocalization from the Fe2+ ions towards the dihalide-bridge and the N-donor thiazole ligands. The calculated ferromagnetic intrachain coupling parameter J(parallel to) is 26.8 meV per valence electron, the antiferromagnetic interchain coupling parameter J(perpendicular to) is -7.34 meV, which shows high magnetic anisotropy. (c) 2006 Elsevier B.V. All rights reserved.
原文出处	://WOS:000236631400026
公开日期	2012-04-14
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/34777]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	L. Zhu,K. L. Yao,Z. L. Liu. Theoretical studies on the spin distribution on the dihalide-bridged polymer metallic antiferromagnet Fe(thiazole)(2)Cl-2[J]. Physics Letters A,2006,353(2-3):245-249.
APA	L. Zhu,K. L. Yao,&Z. L. Liu.(2006).Theoretical studies on the spin distribution on the dihalide-bridged polymer metallic antiferromagnet Fe(thiazole)(2)Cl-2.Physics Letters A,353(2-3),245-249.
MLA	L. Zhu,et al."Theoretical studies on the spin distribution on the dihalide-bridged polymer metallic antiferromagnet Fe(thiazole)(2)Cl-2".Physics Letters A 353.2-3(2006):245-249.