New ferroelectrics for naval SONAR and modeling of nanoscale ferroelectric nonvolatile memory materials

Using quantum-mechanical simulations, we have computationally investigated new materials for use in Naval Sound Navigation and Ranging (SONAR). At the nanoscale, our quantum-mechanical studies show that ferroelectricity and the resultant favorable properties are stable at dimensions much smaller than previously thought. We have demonstrated that charge compensation by molecular adsorbates is more efficient than by traditional metal electrodes. This enables even a single molecular electrode to stabilize full-strength ferroelectricity in ultra-thin films and nanowires. We also report successful porting and performance tuning of our computer codes to the CRAY XT3 platform.