The electronic structure and the ferromagnetic properties of Cu(mal)(DMF) (n)(mal = malonate dianion, DMF = N,N-dimethylformamide)

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	The electronic structure and the ferromagnetic properties of Cu(mal)(DMF) (n)(mal = malonate dianion, DMF = N,N-dimethylformamide)
	K. L. Yao; J. Q. Zhang; Z. L. Liu; G. Y. Gao; Y. L. Li; D. Xi; Q. Ning
	2008
发表期刊	Journal of Magnetism and Magnetic Materials
ISSN	0304-8853
卷号	320 期号:3-4 页码:458-462
摘要	We present first-principles study on the magnetic properties of the 3D metal-ligand coordination polymer [Cu(mal)(DMF)]n within the framework of density functional theory ( DFT) by using the full-potential linearized augmented plane-wave (FP-LAPW) method. The total and partial density of states ( DOS), the band structure, and the atomic spin magnetic moment of [ Cu( mal)( DMF)] n are calculated. The calculation reveals that [ Cu( mal)( DMF)] n is a ferromagnetic semiconductor. The calculated spin magnetic moment is about 1.000 mu B per molecule, which is in agreement with experimental value. (c) 2007 Elsevier B.V. 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. nanjing univ, state key lab coordinat chem, nanjing 210093, peoples r china. huazhong univ sci & technol, tongji hosp, wuhan 430074, peoples r china.;zhang, jq (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;klyao@hust.edu.cn mk314@163.com
关键词	First-principles Electronic Structure Ferromagnetic Properties Complexes Acid
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33289
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	K. L. Yao,J. Q. Zhang,Z. L. Liu,et al. The electronic structure and the ferromagnetic properties of Cu(mal)(DMF) (n)(mal = malonate dianion, DMF = N,N-dimethylformamide)[J]. Journal of Magnetism and Magnetic Materials,2008,320(3-4):458-462.
APA	K. L. Yao.,J. Q. Zhang.,Z. L. Liu.,G. Y. Gao.,Y. L. Li.,...&Q. Ning.(2008).The electronic structure and the ferromagnetic properties of Cu(mal)(DMF) (n)(mal = malonate dianion, DMF = N,N-dimethylformamide).Journal of Magnetism and Magnetic Materials,320(3-4),458-462.
MLA	K. L. Yao,et al."The electronic structure and the ferromagnetic properties of Cu(mal)(DMF) (n)(mal = malonate dianion, DMF = N,N-dimethylformamide)".Journal of Magnetism and Magnetic Materials 320.3-4(2008):458-462.