Lawrence Livermore National Laboratory


Our research is focused on the development, application, validation, and dissemination of parameter-free methods and open source codes to predict and explain the properties of functional materials for energy applications. The specific materials we are investigating are based primarily on transition metal oxides (TMOs)—including perovskite and layered structures—which possess a wide spectrum of properties, including magnetism, charge ordering, metal-insulator transitions, large band gap variation, Mott behavior, colossal magneto-resistance, ferroelectricity, multiferroicity, and ionic conductivity. Our partner institutions include Oak Ridge (lead institution), LLNL, Sandia, Argonne, UC-Berkeley, North Carolina State Univ.

Photo of Miguel Morales

Miguel Morales  

Prinicipal Investigator on Network for the Center for Predictive Simulation of Functional Materials