TuDa – Technical University of Darmstadt
We aspire to perform high throughput design of functional materials by optimizing both the intrinsic and extrinsic physical properties, with a particular focus on multi-scale simulations.
The state-of-the-art theoretical framework based on density functional theory (DFT) and schemes beyond (such as GW and DMFT) enables us to understand the physical properties of various classes of materials. More importantly, such a framework exhibits predictive potential, i.e., novel materials with desired physical properties can be designed by performing systematic calculations. This goes beyond the conventional way of materials discovery based on try-and-error or empirical knowledge, and the traditional way of defining the structure-property relationship for specific materials by performing measurements in labs, leading to accelerated discovery of functional materials where theoretical calculations take the initiative.
In TuDa our expertise lies on (a) developing and applying high throughput framework to predict stable/metastable phases and to screen desired physical properties, and (b) multi-scale designing and simulating the functionalities to bridge the theory and experiments. For the former, we have developed a high throughput environment which can be predict stable crystalline phases by accessing the thermodynamic, mechanical, and dynamic stability criteria and constructing phase diagrams. For the latter, one interesting class of materials we have been working on is permanent magnets, which are critical materials for energy harvesting and conversion.
Combining DFT and micromagnetic simulations, the performance of permanent magnets can be significantly enhanced by understanding and improving the intrinsic crystal structure derived part, and further by optimizing the defects and grain boundary phases.
Some of the materials and properties we are currently working on at TuDa are:
- Permanent magnets and magneto-caloric materials
- Strongly correlated transition metal oxides
- Topological insulators and semimetals
- Low-dimensional hybrid materials
- Energy materials, including photo- and electro-catalysts, batteries, and fuel cells
- Antiferromagnetic spintronic materials
- Spin gapless semiconductors
A sketch of scale-bridging high throughput design framework