Abstract
First-principles calculations have been performed to study the electronic band structure and ferromagnetic properties of [Mn(ins)(μ 1, 1-N 3)(CH 3OH)] 2. The calculations were based on the density functional theory (DFT) and the full potential linearized augmented plane wave (FPLAPW) method. The total and partial density of states (DOS), the spin magnetic moments and the electronic band structure were calculated. The results reveal that the compound shows semiconductive properties. The spin magnetic moment per molecule is about 8.08 μ B, which mainly comes from Mn 3+, and is in good agreement with the experimental results.
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