The electronic structure and the ferromagnetic properties of Fe[CH3PO3]center dot H2O

doi:10.1016/j.physb.2005.08.011

IMR OpenIR

	The electronic structure and the ferromagnetic properties of Fe[CH3PO3]center dot H2O
	Yao, KL ; Li, YL ; Liu, ZL ; Qu, SH
通讯作者	Yao, KL(klyao@hust.edu.cn)
	2005-12-01
发表期刊	PHYSICA B-CONDENSED MATTER
ISSN	0921-4526
卷号	369 期号:1-4 页码:123-128
摘要	We present first-principles calculations of the magnetic properties of the organic compounds Fe[CH3PO3] (.) H2O within the framework of density functional theory (DFT) by using the full potential linearized augmented plane wave (FPLAPW) method. The total and the partial density of states (DOS), the band structure, the total energy, and the atomic spin magnetic moment of Fe[CH3PO3] (.) H2O are calculated. The calculation revealed that Fe[CH3PO3] (.) H2O is a ferromagnetic semiconductor. It has a stable ferromagnetic ground state, which is in agreement with experiment, and the spin magnetic moment is about 6.000 mu(B) per molecule, which comes mainly from Fe and O-4. (c) 2005 Elsevier B.V. All rights reserved.
关键词	first principles electronic structure ferromagnetic properties
DOI	10.1016/j.physb.2005.08.011
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:000233682700019
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/321006/82269
通讯作者	Yao, KL
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 3.Xiangfan Univ, Dept Phys, Xiangfan 441053, Peoples R China
推荐引用方式 GB/T 7714	Yao, KL,Li, YL,Liu, ZL,et al. The electronic structure and the ferromagnetic properties of Fe[CH3PO3]center dot H2O[J]. PHYSICA B-CONDENSED MATTER,2005,369(1-4):123-128.
APA	Yao, KL,Li, YL,Liu, ZL,&Qu, SH.(2005).The electronic structure and the ferromagnetic properties of Fe[CH3PO3]center dot H2O.PHYSICA B-CONDENSED MATTER,369(1-4),123-128.
MLA	Yao, KL,et al."The electronic structure and the ferromagnetic properties of Fe[CH3PO3]center dot H2O".PHYSICA B-CONDENSED MATTER 369.1-4(2005):123-128.