The origin of the ferroelectric materials LiNbO3 and LiTaO3 was studied using extensive LAPW calculations. The coupled displacements of the oxygens and lithiums give a deep double well whereas oxygen alone displacements result in a shallower double well as a result of the oxygen-lithium overlap. Density of states calculations show hybridization between the transition metals and the oxygens, and the origin of the ferroelectric instability in these systems is similar to the ferroelectricity in perovskites. The electronic structures of the two materials is compared with the related perovskite ferroelectrics KNbO3 and KTaO3.
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Inbar et al. (1997) studied this question.
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