Electronic structure and optical properties of Zirconia

S. E. Kul'kova, O. N. Muryzhnikova

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)38-42
Number of pages5
JournalInorganic Materials
Issue number1
Publication statusPublished - 2000
Externally publishedYes

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Inorganic Chemistry
  • Metals and Alloys
  • Materials Chemistry

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