Studies of Perovskite Materials for High-Performance Storage Media, Piezoelectric, and Solar Energy Conversion Devices

Perovskite materials are crucial in a variety of important technological applications. Using quantum-mechanical simulations and accurate molecular dynamics models, we have computationally investigated ferroelectric materials for applications in computer memory, piezoelectrics and photovoltaics. By tuning the applied electric pulses´ shaping and delay separation, we find the lower limit for tetragonal PbTiO₃ polarization switching time period is on the scale of 10 pico seconds. Structural and electronic properties of a semiconductor non-oxide perovskite BaZrS₃ are investigated in detail. We also microscopically model relax or behavior demonstrated by the next generation piezoelectric devices, not only reproducing dielectric response but also revealing the significance of local crystal chemistry.