University of Connecticut
"Computational design of multifunctional complex-oxide materials across length scales"
Abstract: Compared to their parent ABO3 provskite compounds, layered oxides possess a number of additional channels for property manipulation and fine-tuning that could be exploited to design new functional materials and nanostructures. Utilizing first-principles-based computational techniques, we study and predict intriguing behavior in a variety of epitaxial layered-perovskite compounds, including Goldstone-like excitations, incommensurate structural distortions and affinity for molecular absorption.We could also distill the results of first-principles computations into simple energy expressions that can be used to study mesoscale-level behavior of nano- and microstructures made out of these functional compounds. For conducting such simulations we are developing a highly scalable real-space finite-element code (Ferret) that can treat systems with coupled polar and elastic degrees of freedom. This computational approach is built on MOOSE, Multiphysics Object Oriented Simulation Environment that is being developed at Idaho National Laboratory. In this presentation we will provide an overview of our approach and some examples of applications we are working on in collaboration with experimental groups.