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

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	First-principles study on the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn(2)(H(2)O)(5)Mo(CN)(7)center dot 4H(2)O (alpha phase)
	H. M. Huang; S. J. Luo; K. L. Yao
	2009
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)(H(2)O)(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 Mo(2+) and high-spin Mn(3+) ions through the Mo-C-N-Mn linear linkages. (c) 2009 Elsevier B.V. All rights reserved.
部门归属	[huang, h. m.; luo, s. j.] hubei univ automot technol, sch phys, shiyan 442002, peoples r china. [yao, k. l.] huazhong univ sci & technol, sch phys, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;huang, hm (reprint author), hubei univ automot technol, sch phys, shiyan 442002, peoples r china;smilehuang168@163.com
关键词	Fp-lapw Magnetic Properties Electronic Structure Ab-initio Magnetism
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31980
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. M. Huang,S. J. Luo,K. L. Yao. First-principles study on the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn(2)(H(2)O)(5)Mo(CN)(7)center dot 4H(2)O (alpha phase)[J]. Journal of Magnetism and Magnetic Materials,2009,321(14):2200-2203.
APA	H. M. Huang,S. J. Luo,&K. L. Yao.(2009).First-principles study on the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn(2)(H(2)O)(5)Mo(CN)(7)center dot 4H(2)O (alpha phase).Journal of Magnetism and Magnetic Materials,321(14),2200-2203.
MLA	H. M. Huang,et al."First-principles study on the electronic structure and the ferromagnetic properties of the cyano-bridged bimetallic compound Mn(2)(H(2)O)(5)Mo(CN)(7)center dot 4H(2)O (alpha phase)".Journal of Magnetism and Magnetic Materials 321.14(2009):2200-2203.