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

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	The electronic structure and the ferromagnetic properties of Fe CH3PO3 center dot H2O
	K. L. Yao; Y. L. Li; Z. L. Liu; S. H. Qu
	2005
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.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. xiangfan univ, dept phys, xiangfan 441053, peoples r china.;yao, kl (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;klyao@hust.edu.cn liyanli128@163.com
关键词	First Principles Electronic Structure Ferromagnetic Properties Crystal-structure Magnetic-properties Chain
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35179
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	K. L. Yao,Y. L. Li,Z. L. Liu,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	K. L. Yao,Y. L. Li,Z. L. Liu,&S. H. Qu.(2005).The electronic structure and the ferromagnetic properties of Fe CH3PO3 center dot H2O.Physica B-Condensed Matter,369(1-4),123-128.
MLA	K. L. Yao,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.