Cohesive Properties of 3d Transition-Metal Monoxides

The standard self-consistent KKR band calculations are carried out to 3d transition metal monoxides MnO, Fed, CoO and NiO. The non-magnetic state, the ferromagnetic state and the antiferromagnetic state are considered in turn. According to our calculations the antiferromagnetic MnO and NiO are insulators, but FeO and CoO are metals. The equilibrium lattice constants and the total energies are calculated for these states. The antiferromagnetic states are found to be the most stable state and the theoretical values of the lattice constant are in good agreement with experiments.