First-principles study on the metallic antiferromagnet Co PhPO3 center dot H2O

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	First-principles study on the metallic antiferromagnet Co PhPO3 center dot H2O
	K. L. Yao; X. L. Li; Z. L. Liu; Y. L. Li; G. Y. Gao
	2007
发表期刊	Journal of Magnetism and Magnetic Materials
ISSN	0304-8853
卷号	312 期号:1 页码:16-20
摘要	The electronic structure and the magnetic properties of transition metal phosphonate Co(PhPO3) center dot H2O have been studied by first-principles within the density-functional theory (DFT) and the full potential linearized augmented plane wave (FP-LAPW) method. The total energy, the total magnetic moment, the atomic spin magnetic moments and the density of states(DOS) of Co(PhPO3) center dot H2O were all calculated. The calculations reveal that the title compound is a metallic antiferromagnet and has a metallic ferromagnetic metastable state, which are in good agreement with the experiment. The spin magnetic moment of Co(PhPO3) center dot H2O is about 4.93 mu(B) per molecule, and it is mainly assembled at the cobalt atom, at the same time, with a little contribution from the P, O1, O2 O3. (C) 2006 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.;yao, kl (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;klyao@hust.edu.cn lixiaoli2006@163.com
关键词	First Principles Electronic Structure Magnetic Properties Transition Metal Phosphonate Structural Characterization Crystal-structure Organophosphonates Chemistry 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/321006/33985
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	K. L. Yao,X. L. Li,Z. L. Liu,et al. First-principles study on the metallic antiferromagnet Co PhPO3 center dot H2O[J]. Journal of Magnetism and Magnetic Materials,2007,312(1):16-20.
APA	K. L. Yao,X. L. Li,Z. L. Liu,Y. L. Li,&G. Y. Gao.(2007).First-principles study on the metallic antiferromagnet Co PhPO3 center dot H2O.Journal of Magnetism and Magnetic Materials,312(1),16-20.
MLA	K. L. Yao,et al."First-principles study on the metallic antiferromagnet Co PhPO3 center dot H2O".Journal of Magnetism and Magnetic Materials 312.1(2007):16-20.