Ab-initio study of electronic structure and magnetic properties of Pipz-H-2[MnF4(HF2)]

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	Ab-initio study of electronic structure and magnetic properties of Pipz-H-2[MnF4(HF2)]
	Yao, KL ; Wang, LQ ; Liu, ZL ; Zou, WD ; Luo, SJ ; Zu, FX ; Zhu, L
通讯作者	Yao, KL()
	2003-10-01
发表期刊	CHINESE PHYSICS LETTERS
ISSN	0256-307X
卷号	20 期号:10 页码:1710-1713
摘要	The full-potential linearized augmented plane wave method was applied to study the electronic and the magnetic properties of the compound pipz-H-2[MnF4(HF2)](pipz=piperazine). The band structure, the total density of states, the partial density of states and the electron density were calculated to explain the electronic and the magnetic properties of pipz-H-2[MnF4(HF2)] in the ferromagnetic state. It is found that the magnetic moment of the molecule mainly comes from the Mn atoms with partial contribution from the F atoms. The symmetrical sigma/sigma, bonds via H atoms along Mn-F-H-F-Mn chains and the weak direct-exchange interaction between F(2), F(3) and Mn atoms have effect on the electronic structure and the magnetism of pipz-H-2[MnF4(HF2)].
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:000186039100016
出版者	IOP PUBLISHING LTD
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/321006/117271
专题	中国科学院金属研究所
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,Wang, LQ,Liu, ZL,et al. Ab-initio study of electronic structure and magnetic properties of Pipz-H-2[MnF4(HF2)][J]. CHINESE PHYSICS LETTERS,2003,20(10):1710-1713.
APA	Yao, KL.,Wang, LQ.,Liu, ZL.,Zou, WD.,Luo, SJ.,...&Zhu, L.(2003).Ab-initio study of electronic structure and magnetic properties of Pipz-H-2[MnF4(HF2)].CHINESE PHYSICS LETTERS,20(10),1710-1713.
MLA	Yao, KL,et al."Ab-initio study of electronic structure and magnetic properties of Pipz-H-2[MnF4(HF2)]".CHINESE PHYSICS LETTERS 20.10(2003):1710-1713.