First-principles studies on the spin distribution and conductive properties of two (MnCuII)-Cu-II bimetallic chains

IMR OpenIR

	First-principles studies on the spin distribution and conductive properties of two (MnCuII)-Cu-II bimetallic chains
	L. Zhu; K. L. Yao; Z. L. Liu
	2007
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	395 期号:1-2 页码:111-115
摘要	The electronic structures of two (MnCuII)-Cu-II bimetallic chains have been studied using the full-potential linearized augmented plane wave method based on the density-functional theory. They are MnCu(pha)(H2O3)(3)center dot 2H(2)O (C) and MnCu(phaOH)(H2O(3))(3)center dot 2H(2)O (A). It is found that the antiferromagnetic interaction between the Mn ions and the Cu ions passes through the antiferromagnetic interaction between the adjacent atoms along the path linking the Mn ions and the Cu ions. Because the Mn ions and the Cu ions have different local spins, the antiferromagnetic interactions between the Mn ions and the Cu ions result in the (MnCuII)-Cu-II, bimetallic chains having ferrimagnetic behavior. By analysis of the band structure, we find that the compound A has metallically magnetic properties. (C) 2007 Elsevier B.V. All rights reserved.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. huazhong univ sci & technol, state key lab laser technol, 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.;zhu, l (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;wl-zl41@163.com klyao@hust.edu.cn
关键词	Dft Fp-lapw Electronic Structure Ferrimagnetic Molecular-based Magnet Crystal-structure Chemistry Mniicuii Oxamato Physics
URL	查看原文
WOS记录号	WOS:000246741600019
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34105
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. First-principles studies on the spin distribution and conductive properties of two (MnCuII)-Cu-II bimetallic chains[J]. Physica B-Condensed Matter,2007,395(1-2):111-115.
APA	L. Zhu,K. L. Yao,&Z. L. Liu.(2007).First-principles studies on the spin distribution and conductive properties of two (MnCuII)-Cu-II bimetallic chains.Physica B-Condensed Matter,395(1-2),111-115.
MLA	L. Zhu,et al."First-principles studies on the spin distribution and conductive properties of two (MnCuII)-Cu-II bimetallic chains".Physica B-Condensed Matter 395.1-2(2007):111-115.