First-principles electronic-structure calculation on the spin distribution and the conductive properties of (n-C3H7)(4)N (FeFeIII)-Fe-II(dto)(3) (dto = C2O2S2)

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	First-principles electronic-structure calculation on the spin distribution and the conductive properties of (n-C3H7)(4)N (FeFeIII)-Fe-II(dto)(3) (dto = C2O2S2)
	L. Zhu; K. L. Yao; Z. L. Liu
	2007
发表期刊	Physics Letters A
ISSN	0375-9601
卷号	363 期号:5-6 页码:482-486
摘要	The first principles within the full potential linearized augmented plane wave (FP-LAPW) method with the self-interaction corrected (SIC) GGA + U approach were applied to study the compound Of (n-C3H7)(4)N[(FeFeIII)-Fe-II(dto)(3)] (dto = C2O2S2). The density of states, the electronic band structure and the spin magnetic moment are calculated. The calculations reveal that the compound has a ferromagnetic interaction between the Fe-III (S = 1/2) and Fe-II (S = 2) ions arising from the bridging dithiooxalato molecule. The spin magnetic moment mainly comes from the Fe-III (S = 1/2) and Fe-II (S = 2) ions with little contribution from 0, S, and C anion. By analysis of the band structure, we find that the compound has metallic property. (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. nanjing univ, state key lab coordinat chem, nanjing 210093, peoples r china.;zhu, l (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;wl-zl41@163.com klyao@hust.edu.cn
关键词	Fp-lapw Electronic Structure Spin Delocalization Transfer Phase-transition Manganese(Ii) Complex 1d
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34106
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 electronic-structure calculation on the spin distribution and the conductive properties of (n-C3H7)(4)N (FeFeIII)-Fe-II(dto)(3) (dto = C2O2S2)[J]. Physics Letters A,2007,363(5-6):482-486.
APA	L. Zhu,K. L. Yao,&Z. L. Liu.(2007).First-principles electronic-structure calculation on the spin distribution and the conductive properties of (n-C3H7)(4)N (FeFeIII)-Fe-II(dto)(3) (dto = C2O2S2).Physics Letters A,363(5-6),482-486.
MLA	L. Zhu,et al."First-principles electronic-structure calculation on the spin distribution and the conductive properties of (n-C3H7)(4)N (FeFeIII)-Fe-II(dto)(3) (dto = C2O2S2)".Physics Letters A 363.5-6(2007):482-486.