Interplay between A -site and B -site driven instabilities in perovskites

M. Ghita, M. Fornari, D. J. Singh, S. V. Halilov

Research output: Contribution to journalArticlepeer-review

84 Scopus citations


Density functional calculations are used to investigate the trends in the lattice instabilities of the perovskites, BaTi O3, PbTi O3, BaZr O3, and PbZr O3 with volume. A simple scheme for classifying perovskites in terms of A -site and B -site activities is discussed in relation to competition between rhombohedral and tetragonal ground states.

Original languageEnglish
Article number054114
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number5
StatePublished - Aug 1 2005


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