Optimization of Skanavi model and its application to high permittivity materials

A novel method is introduced to optimize the traditional Skanavi model by decomposing the electric field of molecules into the electric field of ions and quantitatively describing the ionic-scale electric field by the structural coefficient of the effective electric field. Furthermore, the optimization of the Skanavi model is demonstrated and the ferroelectric phase transition of BaTiO3 crystals is revealed by calculating the optical and static permittivities of BaTiO3, CaTiO3, and SrTiO3 crystals and the structure coefficients of the effective electric field of BT crystals after Ti4+ displacement. This research compensates for the deficiencies of the traditional Skanavi model and refines the theoretical framework for analyzing dielectric properties in high permittivity materials.