晶系判別および第一原理計算による生体適合無鉛圧電材料の構造評価

概要

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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 ABX_3, 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.
2006-10-25