First principles study on the electronic structure of the organic conductors (EDT-TSF)(2)MCl4 (M-Ga and Fe)

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	First principles study on the electronic structure of the organic conductors (EDT-TSF)(2)MCl4 (M-Ga and Fe)
	K. L. Yao; J. Zhang; Z. L. Liu; G. Y. Gao; X. C. Wang; Y. L. Li
	2007
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	398 期号:1 页码:40-45
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.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;liu, zl (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;zhangjing_345@126.com
关键词	First Principles Electronic Structure Organic Magnet Fp-lapw Method Ferromagnets
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WOS记录号	WOS:000248932900008
引用统计	被引频次：2[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/321006/33988
专题	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.