Computational Studies of Functional Oxide Materials and Devices
Material Measurement Laboratory, Materials Measurement Science Division
NIST only participates in the February and August reviews.
Certain functional materials, especially those with perovskite or related structures, exhibit remarkable physical properties, such as large dielectric constants, large piezoelectric coefficients, and colossal magnetoresistance. Materials with optimal properties are generally solid solutions, often involving four or more different metal ions. Research opportunities exist in the systematic development of advanced models for the prediction of the above physical properties in such solid solutions. We use first-principles density functional theory calculations to uncover the microscopic physics responsible for the observed properties. The results obtained are then used to develop models that can be used to simulate systems with up to hundreds of thousands of atoms. Monte Carlo and molecular dynamics simulations allow the temperature dependence of the physical properties to be simulated, as well as the transition temperatures for ferroelectric and related structural phase transitions. The effects of external electric fields and pressure are incorporated into the models. The results of simulations based on these models will be used to explain experimental measurements, predict the properties of new materials, and determine the nanoscopic chemical clustering that can be used to optimize the physical properties.