Ab initio study of electronic structure and magnetic properties of copper (II) terephthalate

The first principles within the full potential linearized augmented plane wave (FP-LAPW) method was applied to study the compound of Cutp(OH2)2. The density of states, the electronic band structure and the spin magnetic moment are calculated. The calculations reveal that the compound has a ferromagnetic interaction arising from the bridging water molecule. The spin magnetic moment 1.0μB per molecule mainly comes from the Cu ion with little contribution from O, C anion.