First-principles study on the metallic antiferromagnet Co[PhPO3]·H2O

The electronic structure and the magnetic properties of transition metal phosphonate Co(PhPO3)·H2O have been studied by first-principles within the density-functional theory (DFT) and the full potential linearized augmented plane wave (FP-LAPW) method. The total energy, the total magnetic moment, the atomic spin magnetic moments and the density of states(DOS) of Co(PhPO3)·H2O were all calculated. The calculations reveal that the title compound is a metallic antiferromagnet and has a metallic ferromagnetic metastable state, which are in good agreement with the experiment. The spin magnetic moment of Co(PhPO3)·H2O is about 4.93 μB per molecule, and it is mainly assembled at the cobalt atom, at the same time, with a little contribution from the P, O1, O2, O3.