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

doi:10.1016/j.jmmm.2006.09.002

IMR OpenIR

	First-principles study on the metallic antiferromagnet Co[PhPO3]center dot H2O
	Yao, K. L.; Li, X. L.; Liu, Z. L.; Li, Y. L.; Gao, G. Y.
通讯作者	Yao, K. L.(klyao@hust.edu.cn)
	2007-05-01
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.
关键词	first principles electronic structure magnetic properties transition metal phosphonate
DOI	10.1016/j.jmmm.2006.09.002
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:000245793800005
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/321006/90943
专题	中国科学院金属研究所
通讯作者	Yao, K. L.
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.,Li, X. L.,Liu, Z. L.,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	Yao, K. L.,Li, X. L.,Liu, Z. L.,Li, Y. L.,&Gao, G. Y..(2007).First-principles study on the metallic antiferromagnet Co[PhPO3]center dot H2O.JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,312(1),16-20.
MLA	Yao, K. L.,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.