The calculation of the electronic structure of zirconium dioxide in cubic and tetragonal phases

S. E. Kulkova, O. N. Muryzhnikova

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

A self-consistent calculation of the electronic structure of zirconium dioxide in cubic and tetragonal phases has been performed by the linear muffin-tin orbital method in the atomic sphere approximation (LMTO-ASA). The band structure, total and partial densities of states, partial charges and optical conductivity in the constant-matrix-element approximation have been calculated. The variation of electronic characteristics as a function of the displacement of the oxygen atoms in the tetragonal phase has been analyzed. The effect of oxygen vacancies and of yttrium or magnesium substitutional impurities on the electronic structure and optical properties of cubic zirconium dioxide has also been studied.

Original languageEnglish
Pages (from-to)284-290
Number of pages7
JournalPhysica B: Physics of Condensed Matter
Volume192
Issue number3
DOIs
Publication statusPublished - Nov 1993
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

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