Electrostatic design of materials: TU Graz demonstrates a fundamentally new approach

Researchers at the Institute of Solid State Physics map out a radically new approach for designing optical and electronic properties of materials in Advanced Materials. Computational materials design is traditionally used to improve and further develop already existing materials. Simulations grant a deep insight into the quantum mechanical effects which determine material properties. Egbert Zojer and his team at the Institute of Solid State Physics of TU Graz go a decisive step beyond that: they use computer simulations to propose an entirely new concept for controlling the electronic properties of materials. Potentially disturbing influences arising from the regular arrangement of polar elements, so-called collective electrostatic effects, are used by the research group to intentionally manipulate material properties. That this radically new approach also works for three-dimensional materials has been demonstrated by the Graz team in Advanced Materials, which according to Google Scholar is internationally the most important journal in the field of materials research. Manipulation of the energetic materials landscape.