First principles modeling of functional materials on the nano-scale
Lead PI:Dr Claude Ederer
Abstract:Materials that combine two or more functional properties, such as e.g. conductivity, optical refraction, capacitance, piezo-/ferroelectricity, or magnetism, offer great potential for highly integrated microelectronic devices. In particular, materials where magnetic and dielectric (or ferroelectric) properties coexist and are coupled offer the intriguing possibility to manipulate magnetic properties via electric fields or vice versa. This project aims at developing a good physical understanding of "magneto-electric" and "multi-ferroic" properties of complex oxides, both in bulk form and in nano-composites. To this effect, we are using computational techniques based on first principles density functional theory, which facilitates an accurate calculation of structural, electronic, and magnetic properties of specific materials based solely on fundamental quantum mechanical principles. These calculations allow us to analyze the dominant mechanisms determining the desired functionality, and to predict the properties of new materials prior to their experimental synthesis. The overall goal is to identify materials with optimal properties for future multifunctional devices. In addition, we are exploring novel methods for the quantitative prediction of functional properties from first principles, in order to extend the accuracy and reliability of currently used methods to a wider class of materials.