The first-principle study on the electronic structure and magnetic properties of polymer Cu(HCO 2 )(NO 3 )(pyz) {pyz = Pyrazine}

The first principle method was applied to study the electronic structure and magnetic properties of the compound of Cu(HCO2)(NO3)(pyz). The density of states, the electronic structure and the spin magnetic moments are calculated. The results reveal that the compound has a ferromagnetic interaction arising from the bridging μ- HCO2− and pyz ligands, and the ferromagnetic properties come from the spin delocalization effect. The spin magnetic moment 1.0μB per molecule mainly comes from the Cu ion, but has little contribution from O, N and C anion.