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

Shusuke Kasamatsu, Tomofumi Tada, Satoshi Watanabe

研究成果: Contribution to journalArticle査読

8 被引用数 (Scopus)

抄録

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.

本文言語英語
論文番号061402
ジャーナルApplied Physics Express
2
6
DOI
出版ステータス出版済み - 6 1 2009
外部発表はい

All Science Journal Classification (ASJC) codes

  • 工学(全般)
  • 物理学および天文学(全般)

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