Calculation of the heats of formation of point defects in some transition metal oxides

Abstract

The heats of formation of several point defects in the oxides TiO, VO, MnO, FeO, CoO and NiO have been calculated on the basis of an ionic model. An approach, first applied by Mott to the alkali halides, has been used and shown to lead to qualitative agreement with available empirical data for the last four members of the series. For NiO, where the point defect concentration is very low, as assumed in the calculations, the calculated terms are in error by less than 10 %.