Predicting the atomic structure of oxide interfaces (A11*)

• Subject Area: Theoretical Condensed Matter Physics
• Term: from 2016 to 2019
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 31047526

The first phase of the project regards the implementation of constrains in our structural prediction machinery, so that we can handle surfaces, interfaces, grain boundaries, etc. The second is concerned with the development of tight-binding parameters for the oxide materials we want to study. This will allows us to face our main scientific objectives, namely the theoretical prediction of the structure of BaTiO3 deposited on a Pt (111) surface, and the study of the grain boundaries of SrTiO2 and LaAlO3 and the interface LaAlO3/SrTiO3. Our objective is not only to obtain the ground-state geometries, but also the low-energy structural defects that usually play a major role in the physics at the interfaces.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 762: Functionality of Oxide Interfaces
• Applicant Institution: Martin-Luther-Universität Halle-Wittenberg
• Project Head: Professor Dr. Miguel Marques