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...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 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.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.51277138)the Natural Science Basic Research Program of Shaanxi Province of China(Grant No.2021JM-442)the Fund from the Shaanxi Provincial Science and Technology Department for Qin Chuangyuan Scientist+Engineer Team(Grant No.2024QCY-KXJ-194)。
文摘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 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.
