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)
	K. L. Yao; L. Q. Wang; Z. L. Liu; W. D. Zou; S. J. Luo; F. X. Zu; L. Zhu
	2003
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)].
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.;yao, kl (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china
关键词	Coupled Organic Ferromagnets Model
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/36130
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	K. L. Yao,L. Q. Wang,Z. L. Liu,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	K. L. Yao.,L. Q. Wang.,Z. L. Liu.,W. D. Zou.,S. J. Luo.,...&L. Zhu.(2003).Ab-initio study of electronic structure and magnetic properties of Pipz-H-2 MnF4(HF2).Chinese Physics Letters,20(10),1710-1713.
MLA	K. L. Yao,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.