First-principles study on the electronic structure and the ferromagnetic properties of the organic-inorganic hybrid compound Cr (H3N-(CH2)(2)-PO3)(Cl)(H2O)

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	First-principles study on the electronic structure and the ferromagnetic properties of the organic-inorganic hybrid compound Cr (H3N-(CH2)(2)-PO3)(Cl)(H2O)
	K. L. Yao; Y. L. Li; Z. L. Liu
	2006
Source Publication	Journal of Magnetism and Magnetic Materials
ISSN	0304-8853
Volume	301 Issue:1 Pages:112-117
Abstract	Using first-principles, namely density-functional theory (DFT) with generalized gradient approximation (GGA) method [Yu et al., Physica B 337 (2003) 102; Debernardiet al., Mater. Sci. Eng. C 23 (2003) 743; Charlotet al., J. Am. Chem. Soc 108 (1986) 2574; Andersen, Phys. Rev. B 12 (1975) 3060] and local spin density approximation (LSDA) method [Perdew, Wang, Phys. Rev. B 45 (1992) 13244], the electronic structure and the ferromagnetic properties of organic-inorganic hybrid chromium (11) organophosphonate Cr[(H3N-(CH2)(2)-PO3)(Cl)(H2O)] are investigated. The density of states, the total energy of the cell, and the spin magnetic moment of Cr[(H3N-(CH2)(2)-PO3)(Cl)(H2O)] were calculated. The calculations reveal that the compound Cr[(H3N-(CH2)(2)-PO3)(Cl)(H2O)] has a stable metal-ferromagnetic ground state, and the spin magnetic moment per molecule is about 2.000 mu(B), which comes mainly from Cr and O_{4}. The computation is in good agreement with experiment. (c) 2005 Elsevier B.V. All rights reserved.
description.department	huazhong univ sci & technol, dept phys, 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;klyao@hust.edu.cn liyanli128@163.com
Keyword	Density-functional Theory Electronic Structure Ferromagnetic Properties Ab-initio Model Systems Ions
URL	查看原文
Document Type	期刊论文
Identifier	http://ir.imr.ac.cn/handle/321006/34656
Collection	中国科学院金属研究所
Recommended Citation GB/T 7714	K. L. Yao,Y. L. Li,Z. L. Liu. First-principles study on the electronic structure and the ferromagnetic properties of the organic-inorganic hybrid compound Cr (H3N-(CH2)(2)-PO3)(Cl)(H2O)[J]. Journal of Magnetism and Magnetic Materials,2006,301(1):112-117.
APA	K. L. Yao,Y. L. Li,&Z. L. Liu.(2006).First-principles study on the electronic structure and the ferromagnetic properties of the organic-inorganic hybrid compound Cr (H3N-(CH2)(2)-PO3)(Cl)(H2O).Journal of Magnetism and Magnetic Materials,301(1),112-117.
MLA	K. L. Yao,et al."First-principles study on the electronic structure and the ferromagnetic properties of the organic-inorganic hybrid compound Cr (H3N-(CH2)(2)-PO3)(Cl)(H2O)".Journal of Magnetism and Magnetic Materials 301.1(2006):112-117.

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