First-principles study on the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn-2(H2O)(5)Mo(CN)(7)center dot 4H(2)O (alpha phase)

doi:10.1016/j.jmmm.2009.01.025

IMR OpenIR

	First-principles study on the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn-2(H2O)(5)Mo(CN)(7)center dot 4H(2)O (alpha phase)
	Huang, H. M.1; Luo, S. J.1; Yao, K. L.2,3
通讯作者	Huang, H. M.(smilehuang168@163.com)
	2009-07-01
发表期刊	JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
ISSN	0304-8853
卷号	321 期号:14 页码:2200-2203
摘要	First-principles calculations have been performed to study the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn-2(H2O)(5)Mo(CN)(7)center dot 4H(2)O (alpha phase). The calculations were based on density-functional theory and the full potential linearized augmented plane wave method (FP-LAPW). The calculated total energies revealed that the compound has a stable ferromagnetic (FM) ground state, which is in agreement with the experiments. The electronic structure of the compound has a half-metallic behavior. The calculated magnetic moment per molecule is about 15.000 mu(B), the magnetic moment are mainly from Mo and Mn atoms with d electronic configuration. It is also found that there exists ferromagnetic interaction between low-spin Mo2+ and high-spin Mn3+ ions through the Mo-C-N-Mn linear linkages. (c) 2009 Elsevier B.V. All rights reserved.
关键词	FP-LAPW Magnetic properties Electronic structure
资助者	Science and Technology Foundation of The Educational Department of the Hubei Province
DOI	10.1016/j.jmmm.2009.01.025
收录类别	SCI
语种	英语
资助项目	Science and Technology Foundation of The Educational Department of the Hubei Province[T200805]
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Condensed Matter
WOS记录号	WOS:000265628000026
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：4[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/321006/98524
专题	中国科学院金属研究所
通讯作者	Huang, H. M.
作者单位	1.Hubei Univ Automot Technol, Sch Phys, Shiyan 442002, Peoples R China 2.Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
推荐引用方式 GB/T 7714	Huang, H. M.,Luo, S. J.,Yao, K. L.. First-principles study on the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn-2(H2O)(5)Mo(CN)(7)center dot 4H(2)O (alpha phase)[J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,2009,321(14):2200-2203.
APA	Huang, H. M.,Luo, S. J.,&Yao, K. L..(2009).First-principles study on the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn-2(H2O)(5)Mo(CN)(7)center dot 4H(2)O (alpha phase).JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,321(14),2200-2203.
MLA	Huang, H. M.,et al."First-principles study on the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn-2(H2O)(5)Mo(CN)(7)center dot 4H(2)O (alpha phase)".JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 321.14(2009):2200-2203.