Theoretical Design of Multifunctional Interfacial Materials

The overall goal of the research is to understand the basic principles, categorize competing interac-tions, and design complex oxide interfaces with new and advanced functionalities. High importance is placed on the design of coupled multiple orders, mediated by the interface, to generate new functionalities. The knowledge will be developed through a synergistic combination of multiple levels of materials theory strongly informed and guided by comprehensive experimental characterization and deployment of the ‘designer interfaces’ in proof-of-concept electronic devices. Work at Northwestern University in the group of Professor Rondinelli will use first-principles density functional theory (DFT) methods, supplemented with phenomenological models, group theory (symmetry), materials informatics, and chemistry principles to understand both the local structures and electronic properties of complex oxide interfaces. The planned investigations by Rondinelli form an important component of the proposed pro-ject. Rondinelli will concentrate on interfacial materials with (1) designed octahedral rotation and tilt asymmetries at interfaces and (2) designed electronic or magnetic asymmetries at interfaces. The main tasks include to: