DEFECT PROPERTIES OF IONIC SOLIDS .3. CALCULATION OF THE POINT-DEFECT STRUCTURE OF THE ALKALINE-EARTH OXIDES AND CDO

For pt.II see ibid., vol.12, no.3, p.431 (1979). The results of an extensive theoretical study of the point defects in the alkaline-earth oxides and CdO are presented. The study is based on the HADES simulation procedures and uses modified electron-gas potentials described previously. It includes the calculation of perfect lattice properties, point-defect energies and configurations, conduction band edges and thermal band gaps, enthalpies of doping, intrinsic and extrinsic diffusion, oxygen incorporation, the reduction of MgO and CdO and an examination of the OH group and proton migration.