First-Principle calculations of Point Defects in Perovskite type Alkaline-earth metal-Ti oxides

Hiroki Moriwake; Isao Tanaka; Hirohiko Adachi

doi:10.14853/pcersj.2003S.0.260.0

Preprints of Annual Meeting of The Ceramic Society of Japan
Preprints of Fall Meeting of The Ceramic Society of Japan

Preprints of Annual Meeting of The Ceramic Society of Japan, 2003

Session ID : 1M29

DOI https://doi.org/10.14853/pcersj.2003S.0.260.0

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Host: The Ceramic Society of Japan

First-Principle calculations of Point Defects in Perovskite type Alkaline-earth metal-Ti oxides

*Hiroki Moriwake, Isao Tanaka, Hirohiko Adachi

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Abstract

The theoretical formation energy of point defects in the perovskite type alkaline-earth metal-Ti oxides have been calculated by means of first-principles calculation. Regardless A site alkaline-earth metal, the theoretical formation energy of O vacancy showed smaller value than that of Ba and Ti vacancy. Theoretical results showed good agreement with experimental fact abundance of O vacancy in BaTiO₃ SrTiO₃ and CaTiO₃.

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