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
	2006
发表期刊	Physics Letters A
ISSN	0375-9601
卷号	353 期号:2-3 页码:245-249
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.
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 wl-zl41@163.com
关键词	Dft Antiferromagnet Electronic Structure Half-metallic Charge-transfer Salts Susceptibility 1st-principles Anions
URL	查看原文
WOS记录号	WOS:000236631400026
引用统计	被引频次：3[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/321006/34777
专题	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.