Electronic structure and optical properties of zirconia

The effects of substitutional impurities and oxygen vacancies on the electr onic structure and optical properties of cubic zirconia were studied using band-structure calculations. It is shown that oxygen vacancies produce addi tional states near the Fermi level, whereas impurity atoms make an insignif icant contribution to the states in the valence band and at the bottom of t he conduction band, and their effect has a predominantly electrostatic char acter. The mechanisms of the stabilization of the high-temperature ZrO2 pol ymorphs are elucidated. The calculation results agree well with x-ray photo electron spectroscopy and optical data.