Joshua Young, Parth Lalkiya, and Prof. Rondinelli recently reported in the Journal of Materials Chemistry C a materials design and selection approach for realizing noncentrosymmetric perovskites. The article, titled “Design of Noncentrosymmetric Perovskites from Centric and Acentric Basic Building Units,” describes a framework to identify which combinations of chemical ordering and lattice distortions are capable of lifting inversion symmetry, a necessary condition for technologies based on ferroelectric, piezoelectric, and non-linear optical responses. They then detail the chemical criteria necessary for inducing and stabilizing the required distortions through an investigation of 147 different ABO3 perovskite oxides. Finally, they propose new systems for further study, using density functional theory calculations to validate their crystal-chemistry models.
