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Competing Instabilities in Ferroelectric Aurivillius Compounds

The stability of SrBi2Ta2O9 has been studied by means of ab-initio calculations. The main instability of the tetragonal configuration concerns a non-polar mode at the Brillouin zone border. It can be related through Brillouin zone folding to the well-known soft rigid-unit mode R25 in perovskites. This implies a complex scenario for the whole Aurivillius family with two competing order parameters, which can result in a sequence of two continuous phase transitions or a single discontinuous one. A third hard-mode is shown to play an essential role in the stabilization of the ferroelectric phase.