Simulation studies of the phase stability of the Srn+1Ti nO3n+1 Ruddlesden-Popper phases

Amr H H Ramadan, Neil L. Allan, Roger A. De Souza*

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

11 Citations (Scopus)

Abstract

Atomistic simulation techniques are used to examine the stability of Ruddlesden-Popper (R-P) phases Srn+1TinO3n+1(n = 1, 2, 3, 4 and ∞). Various sets of empirical pair potentials are employed to determine the formation energies of the R-P phases. Formation energies are also calculated with Density Functional Theory (DFT). The tendency of a given R-P phase to dissociate into a lower order R-P phase plus SrTiO 3 perovskite is found to increase with increasing n. The results obtained are compared with experiment and previous computational studies. The stability of intergrowth phases with respect to the pure R-P compounds is examined. In all cases the intergrowths are calculated to be thermodynamically less stable than the pure R-P phase, but the differences are in some cases negligible. Finally, the energy for SrO partial Schottky disorder in strontium titanate is computed taking the formation of R-P phases into account.

Original languageEnglish
Pages (from-to)2316-2321
Number of pages6
JournalJournal of the American Ceramic Society
Volume96
Issue number7
DOIs
Publication statusPublished - 1 Jul 2013

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