First-Principles calculation of defect energetics in cubic-BaTiO3 and a comparison with SrTiO3

Haksung Lee; Teruyasu Mizoguchi; Suk-Joong L. Kang; Takahisa Yamamoto; Yuichi Ikuhara

doi:10.14853/pcersj.2008S.0.2A07.0

Annual Meeting of The Ceramic Society of Japan, 2008

Session ID : 2A07

DOI https://doi.org/10.14853/pcersj.2008S.0.2A07.0

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Host: The Ceramic Society of Japan

First-Principles calculation of defect energetics in cubic-BaTiO3 and a comparison with SrTiO3

*Haksung Lee, Teruyasu Mizoguchi, Suk-Joong L. Kang, Takahisa Yamamoto, Yuichi Ikuhara

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Keywords: First-prinicples calculation, BaTiO₃, Defect, SrTiO₃

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Abstract

The formation energies of intrinsic vacancies in cubic-BaTiO₃ were studied by first-principles calculation and compared with reported data for SrTiO₃. It was found that in the oxidizing condition the defect species having the lowest defect formation energy are V_Sr^2- +V_O²⁺ in SrTiO₃ and V_Ti^2- + V_O²⁺ in BaTiO₃ and the overall vacancy formation energy in BaTiO₃ is higher than in SrTiO₃.

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