First principles study on the electronic structure of the organic conductors (EDT-TSF)(2)MCl4 (M-Ga and Fe)
文献类型：期刊论文
| 作者 | K. L. Yao ; J. Zhang ; Z. L. Liu ; G. Y. Gao ; X. C. Wang ; Y. L. Li |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2007 |
| 卷号 | 398期号:1页码:40-45 |
| 关键词 | first principles electronic structure organic magnet FP-LAPW method ferromagnets |
| ISSN号 | 0921-4526 |
| 中文摘要 | We have investigated the electronic structure of the organic conductors (EDT-TSF)(2)GaCl4 and (EDT-TSF)(2)FeCl4 using the full potential linearized augmented plane-waved (FP-LAPW) method. The relative stability of the ground state, the density of states and the electronic band structure are examined. The results reveal that both the compounds are metal in the ground state. For (EDT-TSF)(2)FeCl4, the Fe3+ density of states (DOS) shows half-metallic [1-5] properties, which mainly comes from the effect of the charge transfer and the crystal split of the Fe 3d orbital. (c) 2007 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/33988]  |
| 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 | K. L. Yao,J. Zhang,Z. L. Liu,et al. First principles study on the electronic structure of the organic conductors (EDT-TSF)(2)MCl4 (M-Ga and Fe)[J]. Physica B-Condensed Matter,2007,398(1):40-45. |
| APA | K. L. Yao,J. Zhang,Z. L. Liu,G. Y. Gao,X. C. Wang,&Y. L. Li.(2007).First principles study on the electronic structure of the organic conductors (EDT-TSF)(2)MCl4 (M-Ga and Fe).Physica B-Condensed Matter,398(1),40-45. |
| MLA | K. L. Yao,et al."First principles study on the electronic structure of the organic conductors (EDT-TSF)(2)MCl4 (M-Ga and Fe)".Physica B-Condensed Matter 398.1(2007):40-45. |
入库方式： OAI收割
来源：金属研究所
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