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

Hak Sung Lee, Teruyasu Mizoguchi, Takahisa Yamamoto, Suk Joong L. Kang, Yuichi Ikuhara

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66 Citations (Scopus)


The structural relaxation and formation energies of intrinsic vacancies in cubic-BaTiO3 were studied by using a first-principles plane-wave-based pseudopotential calculation. The calculated defect formation energies and the atomic relaxations were compared with previously reported data for SrTiO3 [Tanaka T, Matsunaga K, Ikuhara Y, Yamamoto T. Phys Rev B 2003;68:205213]. It was found that the formation energies of the partial Schottky species, VTi2 - + VO2 + and VBa2 - + VO2 +, are the lowest in the oxidized condition. In contrast, as the oxygen chemical potential decreased, namely the reduced condition, the O vacancy becomes dominant in cubic-BaTiO3. Concerning the atomic relaxation, it was found that BaTiO3 and SrTiO3 show a difference in magnitude. It was also found that the overall vacancy formation energy in BaTiO3 is higher than that in SrTiO3.

Original languageEnglish
Pages (from-to)6535-6540
Number of pages6
JournalActa Materialia
Issue number19
Publication statusPublished - 2007 Nov
Externally publishedYes


  • BaTiO
  • Defect
  • First-principles calculation
  • Grain growth
  • SrTiO

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys


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