Ab initio study of the spin distribution and conductive properties of a Malonato-bridged gadolinium (III) complex

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	Ab initio study of the spin distribution and conductive properties of a Malonato-bridged gadolinium (III) complex
	L. Zhu; K. L. Yao; Z. L. Liu
	2007
发表期刊	Physical Review B
ISSN	1098-0121
卷号	76 期号:13
摘要	Ab initio computations within the full potential linearized augmented plane wave method with the generalized gradient approximation plus Hubbard potential approach were applied in the study of the electronic structures of the compound [Gd(2)(mal)(3)(H(2)O)(6)]. The present calculations show that the major part of the spin magnetic moment is from Gd(III) ions, and the origin of the ferromagnetic intermolecular interaction of the two interacting Gd(III) ions comes from the spin polarization effect through the oxo-carboxylato and carboxylato bridges. By analysis of the band structure, we find that the compound has a metallic property.
部门归属	[zhu, l.; yao, k. l.; liu, z. l.] huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. [yao, k. l.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. [liu, z. l.] nanjing univ, state key lab coordinat chem, nanjing 210093, peoples r china.;zhu, l (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china
关键词	Magnetic-properties Molecular Materials Crystal-structures Acid Ferromagnetism Transition Design Ions
URL	查看原文
WOS记录号	WOS:000250619800067
引用统计	被引频次：9[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/321006/34104
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. Zhu,K. L. Yao,Z. L. Liu. Ab initio study of the spin distribution and conductive properties of a Malonato-bridged gadolinium (III) complex[J]. Physical Review B,2007,76(13).
APA	L. Zhu,K. L. Yao,&Z. L. Liu.(2007).Ab initio study of the spin distribution and conductive properties of a Malonato-bridged gadolinium (III) complex.Physical Review B,76(13).
MLA	L. Zhu,et al."Ab initio study of the spin distribution and conductive properties of a Malonato-bridged gadolinium (III) complex".Physical Review B 76.13(2007).