Modeling of Materials for naval SONAR, Pollution Control, and Nonvolatile Memory Application

Ferroelectric perovskite oxides exhibit unique physical properties and are used in variety of technological applications. Using quantum-mechanical simulations, we have computationally investigated recently synthesized materials for use in naval SONAR and have developed composition-property correlations in ferroelectric perovskites. We also use density functional theory (DFT) calculations to show that the use of ferroelectric oxide as support for metal catalysts can greatly affect the reactive properties of the metal surface and its interactions with the gas phase molecules. This can enable dynamic, real time control of catalytic performance. Additionally, accurate atomistic calculations are used to study dynamics of polarization switching in ferroelectric materials.