Electronic structure and optical properties of zirconia
Source abstract
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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Research context
OpenAlex topics: Rare-earth and actinide compounds · Magnetic and transport properties of perovskites and related materials · Inorganic Chemistry and Materials
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References (14)
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