First-principles study of the ferromagnetic and half-metallic properties of the fumarate-bridged polymer

doi:10.1140/epjb/e2004-00192-y

IMR OpenIR

	First-principles study of the ferromagnetic and half-metallic properties of the fumarate-bridged polymer
	Yao, KL ; Zhu, L ; Liu, ZL
通讯作者	Yao, KL(klyao@hust.edu.cn)
	2004-06-01
发表期刊	EUROPEAN PHYSICAL JOURNAL B
ISSN	1434-6028
卷号	39 期号:3 页码:283-286
摘要	Density-functional theory (DFT) with generalized gradient approximation (GGA) is applied to study the electronic structure and the magnetic properties of ferromagnet [Cu(mu-C4H2O4)(NH3)(2)](n)(H2O)(m). The density of states, the electronic band structure and the spin magnetic moment are calculated. The calculations reveal that the compound has a stable half-metal-ferromagnetic ground state, and that there exists a dominant ferromagnetic interaction arising from the alkoxo-bridged dimeric part of the compound. The spin magnetic moment 1.0 mu(B) per molecule mainly comes from the Cu ion with little contribution from O, N, C anion.
DOI	10.1140/epjb/e2004-00192-y
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:000223348600001
出版者	SPRINGER
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/81785
通讯作者	Yao, KL
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
推荐引用方式 GB/T 7714	Yao, KL,Zhu, L,Liu, ZL. First-principles study of the ferromagnetic and half-metallic properties of the fumarate-bridged polymer[J]. EUROPEAN PHYSICAL JOURNAL B,2004,39(3):283-286.
APA	Yao, KL,Zhu, L,&Liu, ZL.(2004).First-principles study of the ferromagnetic and half-metallic properties of the fumarate-bridged polymer.EUROPEAN PHYSICAL JOURNAL B,39(3),283-286.
MLA	Yao, KL,et al."First-principles study of the ferromagnetic and half-metallic properties of the fumarate-bridged polymer".EUROPEAN PHYSICAL JOURNAL B 39.3(2004):283-286.