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

Shusuke Kasamatsu; Tomofumi Tada; Satoshi Watanabe

doi:10.1143/APEX.2.061402

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

Shusuke Kasamatsu, Tomofumi Tada, Satoshi Watanabe

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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 language	English
Article number	061402
Journal	Applied Physics Express
Volume	2
Issue number	6
DOIs	https://doi.org/10.1143/APEX.2.061402
Publication status	Published - Jun 1 2009
Externally published	Yes

All Science Journal Classification (ASJC) codes

Engineering(all)
Physics and Astronomy(all)

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10.1143/APEX.2.061402

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title = "Comparative study of charged and neutral oxygen vacancies in cubic zirconia from first principles",

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.",

author = "Shusuke Kasamatsu and Tomofumi Tada and Satoshi Watanabe",

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N2 - 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.

AB - 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.

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

Abstract

All Science Journal Classification (ASJC) codes

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