First-principle study on the electronic structure and ferromagnetic properties of a three-dimensional coordination polymer: Cu(HCO2)(2)L (L=4,4 '-bipyridine)

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	First-principle study on the electronic structure and ferromagnetic properties of a three-dimensional coordination polymer: Cu(HCO2)(2)L (L=4,4 '-bipyridine); First-principle study on the electronic structure and ferromagnetic properties of a three-dimensional coordination polymer: Cu(HCO2)(2)L (L=4,4 '-bipyridine)
	K. L. Yao; S. W. Fan; Z. L. Liu; Y. L. Li
	2007 ; 2007
发表期刊	Physica B-Condensed Matter ; Physica B-Condensed Matter
ISSN	0921-4526 ; 0921-4526
卷号	395 期号:1-2 页码:84-87
摘要	We have employed the full-potential linearized augmented plane-wave method with generalized gradient approximation to study the electronic structure and the magnetic properties of the three-dimensional coordination polymer Cu(HCO2)(2)L (L = 4,4'-bipyridine). The atomic magnetic moments, and the total and partial density of states indicate that the magnetic moments mainly come from the Cu atom, and there exists a ferromagnetic interaction between the Cu2+ ions. The total density of states also shows that the compound is an insulator. The total energies of three possible magnetic phases reveal that this compound has the ferromagnetic ground state, which is in agreement with the experiment. (C) 2007 Elsevier B.V. All rights reserved.; We have employed the full-potential linearized augmented plane-wave method with generalized gradient approximation to study the electronic structure and the magnetic properties of the three-dimensional coordination polymer Cu(HCO2)(2)L (L = 4,4'-bipyridine). The atomic magnetic moments, and the total and partial density of states indicate that the magnetic moments mainly come from the Cu atom, and there exists a ferromagnetic interaction between the Cu2+ ions. The total density of states also shows that the compound is an insulator. The total energies of three possible magnetic phases reveal that this compound has the ferromagnetic ground state, which is in agreement with the experiment. (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.;fan, sw (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;klyao@hust.edu.cn fansw1129@126.com ; huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;fan, sw (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china;klyao@hust.edu.cn fansw1129@126.com
关键词	Density-function Theory Density-function Theory Electronic Structure Electronic Structure Ferromagnetic Properties Ferromagnetic Properties Organic Ferromagnets Organic Ferromagnets Magnetic-properties Magnetic-properties Molecular Magnets Molecular Magnets Temperature Temperature Surfaces Surfaces Chains Chains Model Model
URL	查看原文 ; 查看原文
WOS记录号	WOS:000246741600014 ; WOS:000246741600014
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33983
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	K. L. Yao,S. W. Fan,Z. L. Liu,et al. First-principle study on the electronic structure and ferromagnetic properties of a three-dimensional coordination polymer: Cu(HCO2)(2)L (L=4,4 '-bipyridine), First-principle study on the electronic structure and ferromagnetic properties of a three-dimensional coordination polymer: Cu(HCO2)(2)L (L=4,4 '-bipyridine)[J]. Physica B-Condensed Matter, Physica B-Condensed Matter,2007, 2007,395, 395(1-2):84-87, 84-87.
APA	K. L. Yao,S. W. Fan,Z. L. Liu,&Y. L. Li.(2007).First-principle study on the electronic structure and ferromagnetic properties of a three-dimensional coordination polymer: Cu(HCO2)(2)L (L=4,4 '-bipyridine).Physica B-Condensed Matter,395(1-2),84-87.
MLA	K. L. Yao,et al."First-principle study on the electronic structure and ferromagnetic properties of a three-dimensional coordination polymer: Cu(HCO2)(2)L (L=4,4 '-bipyridine)".Physica B-Condensed Matter 395.1-2(2007):84-87.