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
| Autor: | Zong-bao Li, Kailun Yao |
|---|---|
| Rok vydání: | 2009 |
| Předmět: |
Materials science
Magnetic moment Ferromagnetic material properties Condensed matter physics Electronic structure Condensed Matter Physics Electronic Optical and Magnetic Materials Ferromagnetism Density of states Physical chemistry Condensed Matter::Strongly Correlated Electrons Density functional theory Ground state Spin (physics) |
| Zdroj: | Journal of Magnetism and Magnetic Materials. 321:3364-3367 |
| ISSN: | 0304-8853 |
| DOI: | 10.1016/j.jmmm.2009.05.071 |
| Popis: | The electronic and the magnetic properties of the molecule-based magnet [Co( μ 1,3 -SCN) 2 ( μ 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( μ 1,3 -SCN) 2 ( μ 1,6 -dmpzdo)] n has a stable anti-ferromagnetic ground state, which is in good agreement with the experimental results. |
| Databáze: | OpenAIRE |
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