Article ID Journal Published Year Pages File Type
1803016 Journal of Magnetism and Magnetic Materials 2009 4 Pages PDF
Abstract

The electronic and the magnetic properties of the molecule-based magnet [Co(μ1,3-SCN)2(μ1,6-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(μ1,3-SCN)2(μ1,6-dmpzdo)]n has a stable anti-ferromagnetic ground state, which is in good agreement with the experimental results.

Related Topics
Physical Sciences and Engineering Physics and Astronomy Condensed Matter Physics
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