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 BaTiO 3 crystals is revealed by calculating the optical and static permittivities of BaTiO 3 , CaTiO 3 , and SrTiO 3 crystals and the structure coefficients of the effective electric field of BT crystals after Ti 4+ 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.