First principles study on intrinsic vacancies in cubic and orthorhombic CaTiO3

Haksung Lee, Teruyasu Mizoguchi, Takahisa Yamamoto, Yuichi Ikuhara

研究成果: Article査読

26 被引用数 (Scopus)

抄録

The structural relaxations and the formation energies of intrinsic defects in cubic and orthorhombic CaTiO3 were investigated by a first principles projector-augmented wave method. It was found that cations and oxygen vacancies in both phases cause extra levels near the valence band maximum and the conduction band minimum, respectively, and the Ti-vacancy induced level in orthorhombic CaTiO3 is closer to the valence band maximum than that in cubic CaTiO3. Among the neutral defect species, including neutral isolated vacancy, partial Schottky, and full Schottky, it was found that the Vca2- + Vo2+ and Vo 0 are the most preferable defect species for orthorhombic CaTiO 3 under reduction and oxidization conditions, respectively, whereas the Vca2- + Vo2+ partial Schottky is always stable in any atmosphere in cubic CaTiO3. As compared to cubic CaTiO3, it was found that orthorhombic CaTiO3 shows higher defect formation energies.

本文言語English
ページ(範囲)977-983
ページ数7
ジャーナルMaterials Transactions
50
5
DOI
出版ステータスPublished - 2009 5月
外部発表はい

ASJC Scopus subject areas

  • 材料科学(全般)
  • 凝縮系物理学
  • 材料力学
  • 機械工学

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