Abstract: The electronic structure and magnetic properties of the molecule-based magnet [Cu(μ(H2O)]n (cbdca=cyclobutanedicarboxylate) compound with copper ions as the metallic magnetic center were studied using the FP_LAPW(first-principle full-potential linearized augmented plane wave) method of first-principles, based on density functional theory (DFT) with generalized gradient approximation (GGA) method and local spin density approximation (LSDA) method. The total energies of the ferromagnetic, antiferromagnetic, and non-magnetic phases of organic-inorganic metal phosphonoacetate [Cu(μ-cbdca)(H2O)]n were calculated. The calculations revealed that the compound [Cu(μ-cbdca)(H2O)]n had a stable metal-ferromagnetic ground state, which was in agreement with the experimental result. There were large and positive spin populations on copper (II) ions, small and positive populations on the oxygen and carbon atoms of the bidentate ligand, which connected to the copper ions.

Key words: Density functional theory, Electronic structure, FP_LAPW