Density functional calculations are used to investigate the trends in the lattice instabilities of the perovskites, BaTiO₃, PbTiO₃, BaZrO₃, and PbZrO₃ 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.
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Ghita et al. (2005) studied this question.
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