Application of the Skanavi model to CaCu3Ti4O12 materials

In this paper, the optical and static permittivities of CaCu3Ti4O12 supercells are calculated based on the Skanavi model by decomposing the electric field of molecules into the electric field of ions. The results show that the Skanavi model's theoretical predictions are significantly more accurate than those of the Clausius–Mossotti equation and Born model and are in good agreement with the experimental data. In addition, the absence of ferroelectricity in CaCu3Ti4O12 is also revealed by investigating the changes in the structural coefficients of the effective electric field caused by the displacement of Ti4+ along the z-axis. Finally, by analyzing the contribution of TiO6 octahedra or CuO4 planar squares to the static permittivity, the main polarization unit in the structure of CaCu3Ti4O12 has been discovered. This study not only makes up for the insufficient research on the polarization mechanism of CaCu3Ti4O12 but also provides a new tool to explore the polarization mechanism of other materials.