High throughput design
Motivated by the success of our first-principles calculations, we are moving also more into the direction of high throughput design of magnetic compounds. We cover the following:
- ab initio thermodynamics, combining DFT and CALPHAD for phase diagram optimization;
- high throughput screening of (meta-)stable compounds, with systematic evaluation of thermodynamic, mechanical and dynamical stabilities;
- high throughput characterization of physical properties, such as topological properties;
- multi-scale simulation of magnetic materials.