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

doi:10.1016/j.ssc.2007.03.019

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	The electronic structure and magnetic properties of metallic antiferromagnetic Co[(CH3PO3)(H2O)] studied by first-principles calculations
	Yao, K. L.; Liu, N.; Liu, Z. L.; Li, Z. B.
通讯作者	Liu, N.(liuna0720@126.com)
	2007-05-01
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.
关键词	metal phosphonates antiferromagnet electronic structure first-principles
DOI	10.1016/j.ssc.2007.03.019
收录类别	SCI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000246815800004
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：2[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/321006/91191
专题	中国科学院金属研究所
通讯作者	Liu, N.
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, K. L.,Liu, N.,Liu, Z. L.,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	Yao, K. L.,Liu, N.,Liu, Z. L.,&Li, Z. B..(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	Yao, K. L.,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.