Materials Theory

Research interests

Oxygen vacancy in SrMnO3

The type and arrangement of atoms determine material properties. Very often defects – imperfections in the atom arrangement – largely affect or even determine material properties. We aim to understand and design materials with specific properties at the atomic scale, taking full advantage of defects as material design elements.

For this research, we use atomic-scale theoretical methods, foremost density functional theory (DFT), but also classical potential-based methods, to predict the electronic and atomic structure and resulting properties in the presence of defects.

Application fields of interest are (multi)ferroic properties in complex transition-metal oxides, photo-electro catalysis on surfaces that are defective under application conditions as well as supramolecular assembly on metal surfaces.