Some Trends in the Lattice Instabilities of Pb(Zr,Ti)O_3 and (Cd,Pb)TiO_3 Alloys

摘要

The connections between the lattice instabilities that underlie the piezoelectric properties of Pb(Zr,Ti)O_3 (PZT) and chemical variables are discussed using results from first principles calculations. Based on this understanding, aspects of the electronic structure and chemistry that are favorable for better piezoelectric performance are discussed. As a first step towards designing new materials based on this type of information, we investigate the CdTiO_3 ― PbTiO_3 system. This material was selected based on consideration of some of the trends identified from first principles studies of PZT. Preliminary results for the end-point compounds and supercells indicate that if this material can made, it may have properties superior to PZT, particularly for high strain actuation.