The calculation of the electronic structure of zirconium dioxide in cubic and tetragonal phases

A self-consistent calculation of the electronic structure of zirconium dioxide in cubic and tetragonal phases has been performed by the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA). The band structure, total and partial densities of states, partial charges and optical conductivity in the constant-matrix-element approximation have been calculated. The variation of electronic characteristics as a function of the displacement of the oxygen atoms in the tetragonal phase has been analyzed. The effect of oxygen vacancies and of yttrium or magnesium substitutional impurities on the electronic structure and optical properties of cubic zirconium dioxide has also been studied.