ELECTRONIC STRUCTURE OF POLYMORPHISMS PHASES OF LEAD-FREE FERROELECTRIC Bi0.5Na0.5TiO3 MATERIALS

Tóm tắt

Bismuth-based ferroelectric ceramics are currently under intense investigation for the potential as Pb-free alternatives to lead zirconate titanate-based (Pb(Zr,Ti)O₃-based) piezoelectrics. In this work, first-principle calculations were performed for the electronic structures of sodium bismuth titanate (Bi_0.5Na_0.5TiO₃) materials with all possible crystal symmetries, including rhombohedral, monoclinic, tetragonal, and rhombohedral. We expected that our works could help further understand the role of phase transition in lead-free ferroelectric Bi_0.5Na_0.5TiO₃ materials.