Formation of titanium-solute clusters in alumina: A first-principles study

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

    Research output: Contribution to journalArticlepeer-review

    16 Citations (Scopus)

    Abstract

    The electronic structures and stability of titanium-solute in alumina were investigated using first-principles pseudopotential calculations. The Kohn-Sham equations were solved in a basis of plane waves within the generalized gradient approximation (GGA). The calculated results of binding energies for the defect pairs as a function of defect-pair distances. The calculations showed that association and clustering of titanium-solute defects take place, and simultaneously the extra impurity band due to the defect-level interactions is formed within the band gap.

    Original languageEnglish
    Pages (from-to)4795-4797
    Number of pages3
    JournalApplied Physics Letters
    Volume84
    Issue number23
    DOIs
    Publication statusPublished - 2004 Jun 7

    ASJC Scopus subject areas

    • Physics and Astronomy (miscellaneous)

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