Ab initio study of the electronic structure and the magnetic properties of polymers Co[N(CN)2]2(L) [L = pyrazine dioxide (pzdo) and 2-methyl pyrazine dioxide (mpdo)] with dual μ- and μ3-[N(CN)2]- bridges

被引：0

作者：

Zhu, L. ^{[1
]}

Yao, K. L. ^{[1
,2
]}

Liu, Z. L. ^{[1
,3
]}

机构：

[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

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2008年 / 320卷 / 06期

关键词：

ab initio; FP-LAPW; electronic structure; ferromagnetic property;

D O I：

10.1016/j.jmmm.2007.10.034

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The first principle within the full potential linearized augmented-plane-wave (FP-LAPW) method was applied to study the compound of Co[N(CN)(2)](2)(L) [L = pyrazine dioxide (pzdo) and 2-methyl pyrazine dioxide (mpdo)] with dual mu- and mu 3-[N(CN)(2)](-) bridges. The density of states, the electronic band structure and the spin magnetic moment are calculated. The calculations reveal that these two compounds have a ferromagnetic (FM) interaction arising from the 1,5-mu- and mu 3-[N(CN)(2)](-) bridges. The spin magnetic moment mainly comes from the Co ion with little contribution from N, O and C anions. (C) 2007 Elsevier B.V. All rights reserved.

引用

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页码：L50 / L54

页数：5

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