Structure evaluation of bio-compatible lead-free piezoelectric materials by crystal system distinction and first principles calculations

Abstract

Bio compatible piezoelectric materials are becoming important for actuators and sensors in medical devices, that is Bio -MEMS such as health monitoring systems and drag delivery systems. In this study, we focused on perovskite-type compounds ABX3. and searched systematically new biocompatible and lead-free piezoelectric materials by first principles calculation. Especially, halogen and chalcogen atoms were widely applied to X. And then, a crystal system distinction based on Pauling's rule was proposed to find the compounds with good piezoelectric response. The validity of crystal system distinction was proved by application to existing compounds and first principles evaluation. The obtained new compounds were distinguished among cubic, tetragonal and orthotropic structures, and their stable crystal structures were evaluated by first principles calculation.