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

doi:10.1016/j.jmmm.2007.07.004

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	The electronic structure and the ferromagnetic properties of [Cu(mal)(DMF)](n)(mal = malonate dianion, DMF = N,N-dimethylformamide)
	Yao, K. L.; Zhang, J. Q.; Liu, Z. L.; Gao, G. Y.; Li, Y. L.; Xi, D.; Ning, Q.
通讯作者	Zhang, J. Q.(mk314@163.com)
	2008-02-01
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.
关键词	first-principles electronic structure ferromagnetic properties
DOI	10.1016/j.jmmm.2007.07.004
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:000251549100060
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：5[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/321006/93830
专题	中国科学院金属研究所
通讯作者	Zhang, J. Q.
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 3.Nanjing Univ, State Key Lab Coordinat Chem, Nanjing 210093, Peoples R China 4.Huazhong Univ Sci & Technol, Tongji Hosp, Wuhan 430074, Peoples R China
推荐引用方式 GB/T 7714	Yao, K. L.,Zhang, J. Q.,Liu, Z. L.,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	Yao, K. L..,Zhang, J. Q..,Liu, Z. L..,Gao, G. Y..,Li, Y. L..,...&Ning, Q..(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	Yao, K. L.,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.