The electronic structure and magnetic properties of metallic antiferromagnetic Co (CH3PO3)(H2O) studied by first-principles calculations

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	The electronic structure and magnetic properties of metallic antiferromagnetic Co (CH3PO3)(H2O) studied by first-principles calculations
	K. L. Yao; N. Liu; Z. L. Liu; Z. B. Li
	2007
发表期刊	Solid State Communications
ISSN	0038-1098
卷号	142 期号:7 页码:380-384
摘要	The electronic structure, the metallic and magnetic properties of metal phosphonate Co[(CH3PO3)(H2O)] have been studied by first-principles calculations, which were based on the density-functional theory (DFT) and the full potential linearized augmented plane wave (FPLAPW) method. The total energy, the spin magnetic moments and the density of the states (DOS) were all calculated. The calculations reveal that the compound Co[(CH3PO3)(H2O)] has a stable metallic antiferromagnetic (AFM) ground state and a half-metallic ferromagnetic (FM) metastable state. Based on the spin distribution obtained from calculations, it is found that the spin magnetic moment of the compound is mainly from the Co2+, with some small contributions from the oxygen, carbon and phosphorus atoms, and the spin magnetic moment per molecule is 5.000 mu (B), which is in good agreement with the experimental results. (c) 2007 Elsevier Ltd. 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.;liu, n (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;klyao@hust.edu.cn liuna0720@126.com
关键词	Metal Phosphonates Antiferromagnet Electronic Structure First-principles Crystal-structure Phosphonates Compound Molecule Systems Series
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33987
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	K. L. Yao,N. Liu,Z. L. Liu,et al. The electronic structure and magnetic properties of metallic antiferromagnetic Co (CH3PO3)(H2O) studied by first-principles calculations[J]. Solid State Communications,2007,142(7):380-384.
APA	K. L. Yao,N. Liu,Z. L. Liu,&Z. B. Li.(2007).The electronic structure and magnetic properties of metallic antiferromagnetic Co (CH3PO3)(H2O) studied by first-principles calculations.Solid State Communications,142(7),380-384.
MLA	K. L. Yao,et al."The electronic structure and magnetic properties of metallic antiferromagnetic Co (CH3PO3)(H2O) studied by first-principles calculations".Solid State Communications 142.7(2007):380-384.