The electronic structure and the ferromagnetic properties of [Cu(mal)(DMF)]n(mal=malonate dianion, DMF=N,N-dimethylformamide)

We present first-principles study on the magnetic properties of the 3D metal-ligand coordination polymer [Cu(mal)(DMF)]n within the framework of density functional theory (DFT) by using the full-potential linearized augmented plane-wave (FP-LAPW) method. The total and partial density of states (DOS), the band structure, and the atomic spin magnetic moment of [Cu(mal)(DMF)]n are calculated. The calculation reveals that [Cu(mal)(DMF)]n is a ferromagnetic semiconductor. The calculated spin magnetic moment is about 1.000 μB per molecule, which is in agreement with experimental value.