The electronic structures of undoped c- and t-ZrO 2 were calculated by a first-principles molecular orbital method. A preliminary analysis revealed that experimental energy-loss near-edge structure profiles obtained in ZrO 2-8 mol% Y 2O 3 could be satisfactorily explained from the present theoretical calculation. The calculation suggests that the stability of t-ZrO 2 could be described by the interaction between neighboring oxygen ions rather than the covalency of Zr-O bonds. The effect of dopant cations on the stability of cubic-zirconia solid solutions can be estimated semiquantitatively in terms of the repulsive Coulomb force between neighboring oxygen ions.
|Number of pages||5|
|Journal||Journal of the American Ceramic Society|
|Publication status||Published - 2002 Oct 1|
ASJC Scopus subject areas
- Ceramics and Composites
- Materials Chemistry