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)
文献类型：期刊论文
| 作者 | L. Zhu ; K. L. Yao ; Z. L. Liu |
| 刊名 | Journal of Physics-Condensed Matter
 |
| 出版日期 | 2006 |
| 卷号 | 18期号:12页码:3325-3333 |
| 关键词 | dichlorobis(thiazole)iron(ii) semiconductors dioxide |
| ISSN号 | 0953-8984 |
| 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 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. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34778]  |
| 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. 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. |
入库方式： OAI收割
来源：金属研究所
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