First-principles studies on the conductive and ferromagnetic properties of [Mn(ins)([mu(1,1)-N-3(CH3OH)](2)

doi:10.1016/j.physb.2006.11.037

IMR OpenIR

	First-principles studies on the conductive and ferromagnetic properties of [Mn(ins)([mu(1,1)-N-3(CH3OH)](2)
	Yao, K. L.; Liu, N.; Liu, Z. L.; Li, Y. L.; Gao, G. Y.
通讯作者	Yao, K. L.(klyao@hust.edu.cn)
	2007-04-15
发表期刊	PHYSICA B-CONDENSED MATTER
ISSN	0921-4526
卷号	392 期号:1-2 页码:318-322
摘要	First-principles calculations have been performed to study the electronic band structure and ferromagnetic properties of [Mn(ins) (mu(1), (1)-N3)(CH3OH)](2). The calculations were based on the density functional theory (DFT) and the full potential linearized augmented plane wave (FPLAPW) method. The total and partial density of states (DOS), the spin magnetic moments and the electronic band structure were calculated. The results reveal that the compound shows semiconductive properties. The spin magnetic moment per molecule is about 8.08 mu(B), which mainly comes from Mn3+, and is in good agreement with the experimental results. (c) 2006 Elsevier B.V. All rights reserved.
关键词	first principles azido group ferromagnetic electronic structure
DOI	10.1016/j.physb.2006.11.037
收录类别	SCI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000245484200051
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：3[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/321006/91982
专题	中国科学院金属研究所
通讯作者	Yao, K. L.
作者单位	1.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
推荐引用方式 GB/T 7714	Yao, K. L.,Liu, N.,Liu, Z. L.,et al. First-principles studies on the conductive and ferromagnetic properties of [Mn(ins)([mu(1,1)-N-3(CH3OH)](2)[J]. PHYSICA B-CONDENSED MATTER,2007,392(1-2):318-322.
APA	Yao, K. L.,Liu, N.,Liu, Z. L.,Li, Y. L.,&Gao, G. Y..(2007).First-principles studies on the conductive and ferromagnetic properties of [Mn(ins)([mu(1,1)-N-3(CH3OH)](2).PHYSICA B-CONDENSED MATTER,392(1-2),318-322.
MLA	Yao, K. L.,et al."First-principles studies on the conductive and ferromagnetic properties of [Mn(ins)([mu(1,1)-N-3(CH3OH)](2)".PHYSICA B-CONDENSED MATTER 392.1-2(2007):318-322.