The polarizability anisotropy of oxygen atoms as a possible reason for the formation of antiferroelectricity in perovskites

The paper analyzes the structural features of perovskite-like ABO3 type materials responsible for the formation of antiferroelectric phases. For this purpose, the descriptions of some single crystals have been compared using three models: the adapted Slater dipole model (I), the Cowley shell model (II) and the Born – Karman model supplemented with consideration dipole-dipole forces and parameterized basing on ab initio calculations by Ghosez (III). The parameters of model I were found at which qualitative agreement with the data on inelastic X-ray scattering obtained by experiments with lead hafnate was observed. An analysis of all the results led to the conclusion that model I and the Ghosez parameterization confirmed the hypothesis about the key role of the lateral component of the oxygen atoms’ polarizability over its axial component for the antiferroelectricity formation. However, model II data did not support this.