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

doi:10.1016/j.jmmm.2005.06.022

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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)]
	Yao, KL ; Li, YL ; Liu, ZL
通讯作者	Yao, KL(klyao@hust.edu.cn)
	2006-06-01
发表期刊	JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
ISSN	0304-8853
卷号	301 期号:1 页码:112-117
摘要	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.
关键词	density-functional theory electronic structure ferromagnetic properties
DOI	10.1016/j.jmmm.2005.06.022
收录类别	SCI
语种	英语
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Condensed Matter
WOS记录号	WOS:000236477800016
出版者	ELSEVIER SCIENCE BV
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/321006/85737
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.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
推荐引用方式 GB/T 7714	Yao, KL,Li, YL,Liu, ZL. 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	Yao, KL,Li, YL,&Liu, ZL.(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	Yao, KL,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.