The properties of isolated neutral O vacancies and divacancies of metal oxides of increasing complexity (MgO, CaO, α-Al2O3, and ZnO) were studied by means of density-functional theory within a super-cell periodic approach. Vacancy formation energies, vacancy-vacancy interactions and geometric rearrangements around these point defects were investigated in detail. The characterization of the electronic structure of these point defects was established by analysis of the density of states and of the topology of the electron density and of electron localization function. It was found that the chemical character of the oxide determined the properties of the O vacancies. For the covalent ZnO, a more complex scheme arose in which the relaxation around the O vacancy was much larger; leading to the formation of Zn4-like almost-metallic particles in the crystal. The relationship of these structures to the crystal shear planes was considered. The present study showed that super-cells containing 200 to 300 atoms provided convergent values for the geometric and electronic structure of O vacancies in these metal oxides in the point defect low concentration limit.On the Convergence of Isolated Neutral Oxygen Vacancy and Divacancy Properties in Metal Oxides using Supercell Models. Carrasco, J., Lopez, N., Illas, F.: Journal of Chemical Physics, 2005, 122[22], 224705