Ab Initio Calculations of the Effect of Non-Rigid Ions on the Statics and Dynamics of Oxides

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Abstract
The potential induced breathing of oxygen ions in a crystal, which plays a major role in explaining the violation of the Cauchy relations and the splitting of the longitudinal and transverse optic frequencies in alkaline earth oxides, is analyzed for BaTiO3 in the perovskite structure and the distorted structure corresponding to the tetragonal phase. The results indicate that nonspherical ions are required to describe the ferroelectric transition.

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