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

• Lee Haksung

  The University of Tokyo

• Mizoguchi Teruyasu

  The University of Tokyo

• Kang Suk-Joong L.

  KAIST

• Yamamoto Takahisa

  The University of Tokyo JFCC NSRL

• Ikuhara Yuichi

  The University of Tokyo JFCC NSRL

抄録

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.

収録刊行物

• 日本セラミックス協会　年会・秋季シンポジウム 講演予稿集

  日本セラミックス協会　年会・秋季シンポジウム 講演予稿集 2008S (0), 2A07-2A07, 2008

  公益社団法人 日本セラミックス協会

キーワード

• First-prinicples calculation
• BaTiO<SUB>3</SUB>
• Defect
• SrTiO<SUB>3</SUB>

詳細情報

• CRID: 1390001205618897920
• NII論文ID: 130006977680
• DOI: 10.14853/pcersj.2008s.0.2a07.0
• 本文言語コード: en
• データソース種別:
  • JaLC
  • CiNii Articles
• 抄録ライセンスフラグ: 使用不可