Electronic structure and optical properties of zirconia |
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| Authors: | S E Kul’kova O N Muryzhnikova |
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| Affiliation: | (1) Institute of Strength Physics and Materials Science, Siberian Division, Russian Academy of Sciences, Akademicheskii pr. 2/1, 634021 Tomsk, Russia |
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| Abstract: | The effects of substitutional impurities and oxygen vacancies on the electronic structure and optical properties of cubic
zirconia were studied using band-structure calculations. It is shown that oxygen vacancies produce additional states near
the Fermi level, whereas impurity atoms make an insignificant contribution to the states in the valence band and at the bottom
of the conduction band, and their effect has a predominantly electrostatic character. The mechanisms of the stabilization
of the high-temperature ZrO2 polymorphs are elucidated. The calculation results agree well with x-ray photoelectron spectroscopy and optical data |
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