Electronic structures of vacancies and impurities in cubic yttria stabilized zirconia crystals

The electronic structures of oxygen vacancies and substitutional divalent and trivalent cobalt ions in cubic yttria stabilized zirconia crystals were calculated by the discrete-variational (DV)-Xα method. Various clusters account for the different configurations of oxygen vacancies and the different coordinations of cobalt ions. The one-election eigenvalues and charge distributions of the clusters were given. The energies of optical transitions were obtained by transition-state calculations, and compared with available experimental date. The effects of composition and thermal processing on the absorption spectra of the crystal were discussed.