Based on density functional theory, the full potential linearized augmented plane wave (FPLAPW) method is applied to study the electronic structure and the magnetic properties of the compound [Mn(4,4<FONT FACE=Symbol>'</FONT>-bipy)(N3)2]n. The density of states, the spin magnetic moment and the electronic band structure are calculated. The results indicate that the compound has ferromagnetic and semiconductor properties. It is found that there is hybridization between the d orbital of the central Mn atom and the p orbital of the N atom, and that there exists a spin delocalization from the Mn atom towards the N atoms of the EE-azide groups. Through the EE-azide bridges, the spin delocalization makes the neighboring Mn atoms having a dominant ferromagnetic interaction. The magnetic moment 5.0 µB per molecule mainly comes from Mn ion with little contribution from the EE-azide groups.
FPLAPW; Electronic structure; Ferromagnetic; Semiconductor
