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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    61 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


    • 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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