Theoretical study of defect structures in pure and titanium-doped alumina

K. Matsunaga, A. Nakamura, T. Yamamoto, Y. Ikuhara

Research output: Contribution to journalArticlepeer-review

19 Citations (Scopus)


First-principles plane-wave pseudopotential calculations were performed to study electronic structures and formation energies of point defects in pure and Ti-doped Al2O3. In the case of pure Al2O 3, the Schottky defects were found to be most stable, and the reaction energy was comparable with experiment. As compared to the Schottky defects in pure Al2O3, however, substitutional Ti 3+ or Ti4+-related defects exhibited smaller formation energies. In particular, substitutional Ti3+ ions showed the smallest formation energy in the relatively reduced atmosphere. The substitutional Ti3+ induces an electron-occupied defect level in the band gap of Al2O3, which can give rise to the electronic conductivity of Ti-doped Al2O3 observed experimentally.

Original languageEnglish
Pages (from-to)155-158
Number of pages4
JournalSolid State Ionics
Issue number1-4 SPEC. ISS.
Publication statusPublished - 2004 Aug 31
Externally publishedYes


  • Alumina
  • Defect level
  • Defect reaction
  • Formation energy
  • Titanium

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics


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