Comparative study of charged and neutral oxygen vacancies in cubic zirconia from first principles

Shusuke Kasamatsu, Tomofumi Tada, Satoshi Watanabe

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

Abstract

The lattice relaxation of positively charged and neutral oxygen vacancies in cubic zirconia as well as their migration mechanisms are examined by means of first principles simulation. A higher migration barrier is obtained for the neutral vacancy compared to the positively charged vacancy. Using crystal orbital Hamilton population analysis, we attribute this to the formation of a covalent bonding state between Zr atoms surrounding the vacancy in the neutral case and lack thereof in the positively charged case.

Original languageEnglish
Article number061402
JournalApplied Physics Express
Volume2
Issue number6
DOIs
Publication statusPublished - Jun 1 2009
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physics and Astronomy(all)

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