Vacancy defects in PbTiO3 and lanthanide-ion-doped PbTiO3: A study of positron lifetimes

R. A. Mackie, A. Pelaiz-Barranco, D. J. Keeble

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    Abstract

    Positron lifetime measurements were performed on lanthanide- (Ln) ion-doped PbTiO3 and identified the presence of both Pb vacancy, V-Pb, and Ti vacancy, V-Ti, related point defects. Increasing the concentration of Ln ions La to Eu resulted in an increase in the dominant contribution to the positron lifetime spectrum from V-Pb-related defects, consistent with donor ion substitution at the Pb site. By contrast, increasing the concentration of Dy ions decreased the ratio of V-Pb- to V-Ti-related defects. The behavior is attributed to the incorporation of Dy3+ ions as acceptors at Ti sites. Density-functional theory calculations of positron lifetimes for vacancy complexes, and relaxed structure monovacancy defects, in PbTiO3 are reported and support the vacancy-defect assignments.

    Original languageEnglish
    Article number024113
    Pages (from-to)-
    Number of pages7
    JournalPhysical Review B: Condensed Matter and Materials Physics
    Volume82
    Issue number2
    DOIs
    Publication statusPublished - 29 Jul 2010

    Keywords

    • MODIFIED LEAD TITANATE
    • RARE-EARTH ADDITIVES
    • ELECTRONIC-STRUCTURE
    • GRADIENT-CORRECTION
    • B SITES
    • ANNIHILATION
    • BATIO3
    • CERAMICS
    • SOLIDS
    • CAPACITORS

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