First-principle study on the electronic structure and the anti-ferromagnetic properties of the organic-inorganic hybrid compound [Co(μ1,3-SCN)2(μ1,6-dmpzdo)]n

被引：1

作者：

Li, Zong-bao ^{[1
]}

Yao, Kai-Lun ^{[2
]}

机构：

[1] Tongren Univ, Dept Phys, Tongren 554300, Guizhou, Peoples R China

[2] Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China

来源：

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2009年 / 321卷 / 19期

关键词：

Density-functional theory; Electronic structure; Anti-ferromagnetic property; SINGLET-TRIPLET GAP;

D O I：

10.1016/j.jmmm.2009.05.071

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The electronic and the magnetic properties of the molecule-based magnet [Co(mu(1,3)-SCN)2(mu(1,6)-dmpzdo)](n) (where dmpzdo = 2,5-dimethylpyrazine-1,4-dioxide) have been investigated using first-principles, namely density-functional theory(DFT) with the generalized gradient approximation (GGA) method and the full-potential linearized augmented plane-wave method (FP_LAPW). The total energy, the spin magnetic moments and the density of states (DOSs) were all calculated and spin distributions in ferromagnetic and anti-ferromagnetic (AFM) states of it have been obtained by the calculation. The electronic structure and magnetic coupling between cobalt ions along chain are discussed, and the calculations reveal that the compound [Co(mu(1,3)-SCN)2(mu(1,6)-dmpzdo)](n) has a stable anti-ferromagnetic ground state, which is in good agreement with the experimental results. (C) 2009 Elsevier B.V.All rights reserved.

引用

页码：3364 / 3367

页数：4

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