First-principle study on the electronic structure and ferromagnetic properties of a three-dimensional coordination polymer: Cu(HCO2)2L (L=4,4′-bipyridine)

摘要

We have employed the full-potential linearized augmented plane-wave method with generalized gradient approximation to study the electronic structure and the magnetic properties of the three-dimensional coordination polymer Cu(HCO2)2L (L=4,4′-bipyridine). The atomic magnetic moments, and the total and partial density of states indicate that the magnetic moments mainly come from the Cu atom, and there exists a ferromagnetic interaction between the Cu2+ ions. The total density of states also shows that the compound is an insulator. The total energies of three possible magnetic phases reveal that this compound has the ferromagnetic ground state, which is in agreement with the experiment.