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)

doi:10.1016/j.physleta.2006.11.061

IMR OpenIR

	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)
	Zhu, L.; Yao, K. L.; Liu, Z. L.
通讯作者	Zhu, L.(wl-zl41@163.com)
	2007-04-09
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.
关键词	FP-LAPW electronic structure spin delocalization
DOI	10.1016/j.physleta.2006.11.061
收录类别	SCI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:000246005400026
出版者	ELSEVIER SCIENCE BV
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/91557
专题	中国科学院金属研究所
通讯作者	Zhu, L.
作者单位	1.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China 2.Huazhong Univ Sci & Technol, State Key Lab Laser Technol, Wuhan 430074, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China 4.Nanjing Univ, State Key Lab Coordinat Chem, Nanjing 210093, Peoples R China
推荐引用方式 GB/T 7714	Zhu, L.,Yao, K. L.,Liu, Z. L.. 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	Zhu, L.,Yao, K. L.,&Liu, Z. L..(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	Zhu, L.,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.