Abstract
In this paper, we investigated on crystal structure of complex perovskite-type oxides (A,A')(B,B')03 through first-principles calculation to develop novel biocompatible piezoelectric materials. Firstly, biocompatible elements were applied and there combination was selected to satisfy geometric stable condition. Secondly, insulation properties of piezoelectric materials were estimated from band structure through density functional theory (DFT) calculations. Then, the stable tetragonal structure was evaluated and the non-centrosymmetric crystal structures caused by soft modes were predicted from the phonon properties. Finally, we evaluated piezoelectric properties, and discussed the relationship between piezoelectric effect and mass differences between A and B site elements.
