Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound [Cu(mu-cbdca)(H2O)](n)

doi:10.3866/PKU.WHXB20080926

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	Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound [Cu(mu-cbdca)(H2O)](n)
	Li Zong-Bao 1; Yao Kai-Lun 2,3; Liu Zu-Li 2
通讯作者	Li Zong-Bao(zongbaoli1982@gmail.com)
	2008-09-01
发表期刊	ACTA PHYSICO-CHIMICA SINICA
ISSN	1000-6818
卷号	24 期号:9 页码:1681-1684
摘要	The electronic structure and magnetic properties of the moleculer-based magnet [Cu(mu-cbdca)(H2O)](n) (cbdca=cyclobutanedicarboxylate) compound with copper ions as the metallic magnetic center were studied using the FP_LAPW(first-principle full-potential linearized augmented plane wave) method of first-principles, based on density functional theory (DFT) with generalized gradient approximation (GGA) method and local spin density approximation (LSDA) method. The total energies of the ferromagnetic, antiferromagnetic. and non-magnetic phases of organic-inorganic metal phosphonoacetate [Cu(mu-cbdca)(H2O)](n) were calculated. The calculations revealed that the compound [Cu(mu-cbdca)(H2O)](n) had a stable metal-ferromagnetic ground state, which was in agreement with the experimental result. There were large and positive spin populations on copper (II) ions, small and positive populations on the oxygen and carbon atoms of the bidentate ligand, which connected to the copper ions.
关键词	density functional theory electronic structure FP LAPW
DOI	10.3866/PKU.WHXB20080926
收录类别	SCI
语种	英语
WOS研究方向	Chemistry
WOS类目	Chemistry, Physical
WOS记录号	WOS:000259521300026
出版者	PEKING UNIV PRESS
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/93779
专题	中国科学院金属研究所
通讯作者	Li Zong-Bao
作者单位	1.Tongren Univ, Dept Phys, Tongren 554300, Guizhou Prov, Peoples R China 2.Huazhong Univ Sci & Technol, Dept 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	Li Zong-Bao,Yao Kai-Lun,Liu Zu-Li. Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound [Cu(mu-cbdca)(H2O)](n)[J]. ACTA PHYSICO-CHIMICA SINICA,2008,24(9):1681-1684.
APA	Li Zong-Bao,Yao Kai-Lun,&Liu Zu-Li.(2008).Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound [Cu(mu-cbdca)(H2O)](n).ACTA PHYSICO-CHIMICA SINICA,24(9),1681-1684.
MLA	Li Zong-Bao,et al."Electronic structure and ferromagnetic properties of organic-inorganic hybrid compound [Cu(mu-cbdca)(H2O)](n)".ACTA PHYSICO-CHIMICA SINICA 24.9(2008):1681-1684.