First-principles studies on the spin distribution on the dihalide-bridged polymer antiferromagnet: Cu(thiazole)(2)Br-2 and M(thiazole)(2)Cl-2 (M = Cu, Fe)

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	First-principles studies on the spin distribution on the dihalide-bridged polymer antiferromagnet: Cu(thiazole)(2)Br-2 and M(thiazole)(2)Cl-2 (M = Cu, Fe)
	L. Zhu; K. L. Yao; Z. L. Liu
	2006
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	18 期号:12 页码:3325-3333
摘要	First-principles calculations have been performed to study the electronic band structure and the magnetic properties for the polymeric compound of Cu(thiazole)(2)Br-2 and M(thiazole)(2)Cl-2 (M = Cu, Fe). The relative stability of the ground state, density of states and electronic band structure were examined. Total energy calculations reveal that the antiferromagnetic phase is a stable ground state for Cu(thiazole)(2)Br-2 and M(thiazole)(2)Cl-2 (M = Cu, Fe). It is noteworthy that we predict the compound Fe(thiazole)(2)Cl-2 is a metallic antiferromagnet and has a half-metallic (HM) ferromagnetic metastable state. But the spin-up and spin-down DOS in the ferromagnetic and anti ferromagnetic phases of the compounds Cu(thiazole)(2)Cl-2 and Cu(thiazole)(2)Br-2 all opened a large bandgap. The spin magnetic moments of Cu(thiazole)(2)Br-2 and M(thiazole)(2)Cl-2 (M = Cu, Fe) are mainly assembled at the copper and iron atoms, with a little contribution from the chlorine, bromine, nitrogen, sulfur, and carbon atoms.
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.;zhu, l (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;klyao@hust.cdu.cn wl-zl41@163.com
关键词	Dichlorobis(Thiazole)Iron(Ii) Semiconductors Dioxide
URL	查看原文
WOS记录号	WOS:000237123400014
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/321006/34778
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. First-principles studies on the spin distribution on the dihalide-bridged polymer antiferromagnet: Cu(thiazole)(2)Br-2 and M(thiazole)(2)Cl-2 (M = Cu, Fe)[J]. Journal of Physics-Condensed Matter,2006,18(12):3325-3333.
APA	L. Zhu,K. L. Yao,&Z. L. Liu.(2006).First-principles studies on the spin distribution on the dihalide-bridged polymer antiferromagnet: Cu(thiazole)(2)Br-2 and M(thiazole)(2)Cl-2 (M = Cu, Fe).Journal of Physics-Condensed Matter,18(12),3325-3333.
MLA	L. Zhu,et al."First-principles studies on the spin distribution on the dihalide-bridged polymer antiferromagnet: Cu(thiazole)(2)Br-2 and M(thiazole)(2)Cl-2 (M = Cu, Fe)".Journal of Physics-Condensed Matter 18.12(2006):3325-3333.