Karl Franzens University Graz
Graz University of Technology
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Karl Franzens University Graz | Graz University of Technology | |
From Concepts of Theoretical Physics to a Library of Yet Unknown Hybrid Materials Finding better or even novel functional materials is critical for nearly every aspect of our society. Solid-state theory combined with computational materials science can provide detailed insight into properties and processes and thus contribute to the discovery of new materials. To reach this goal, reliable tools are a prerequisite. With the examples of photovoltaics and opto-electronics, I will show how rst-principles calculations, comprising density-functional theory and methods going beyond, can be used to comprehensively describe hybrid structures { from their composition and geometry to their opto-electronic excitations { and I will discuss what needs to be done to achieve predictive power. In this context, I will present a concept for a searchable database of so far unknown materials { suggested and characterized by extensive calculations. |