Oxygen sublattice defect in cobalt oxide : formation, migration, charge localization and thermodynamic processes

In the present article we have studied the formation and migration of oxygen defects in CoO using classical simulations. The charge localization in the oxygen vacancy has shown that the electrons are on cobalt sites. Molecular interstitial formation has been investigated. In agreement with Dieckmann's results, we have found that the migration energy of the vacancy is independent of the charge state. In a last part, we have derived the thermodynamic processes for the reaction of defect formation between the solid and the atmosphere.