Computer simulation of schottky defect formation energy of CoO and NiO

The aim of the present investigation is to study the effects of Three Body Interactions on the defect formation energies of some transition metal oxides (TMO) of rock-salt structure in the framework of polarizable point ion (PPI) model using static simulation technique. The calculations have been done in the framework of PPI model and using the three-body interaction potential (TBP). The computed cohesive and schottky formation energies of the TMO are in good agreement with the experimental data.