Defect and dopant properties of the Aurivillius phase Bi4Ti3O12

A Snedden, P Lightfoot, T Dinges, M S Islam

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31 Citations (Scopus)

Abstract

Computer modelling techniques have been used to investigate the defect and oxygen transport properties of the Aurivillius phase Bi4Ti3O12. A range of cation dopant substitutions has been considered including the incorporation of trivalent ions (M3+ = Al, Ga and In). The substitution of In3+ onto the Bi site in the [Bi2O2] layer is predicted to be the most favourable. The calculations suggest that lanthanide (Ln(3+)) doping at the dilute limit preferentially occurs in the [Bi2O2] layer, with probable distribution over both the [Bi2O2] and the perovskite A-site at higher dopant levels. It is predicted that the reduction process involving Ti3+ and oxygen vacancy formation is energetically favourable. The energetics of oxide vacancy migration between various oxygen sites in the structure have been investigated. (C) 2004 Elsevier Inc. All rights reserved.
Original languageEnglish
Pages (from-to)3660-3665
Number of pages6
JournalJournal of Solid State Chemistry
Volume177
Issue number10
DOIs
Publication statusPublished - 2004

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