Project: impDat:TI - Ab initio database of impurities embedded into a topological insulator

Topological insulators (TIs) are materials with a wide range of potential applications ranging from low-power electronics to novel quantum computing platforms. These new materials often consist of interfaces between TIs and magnetic or superconducting materials. Largely unknown is the effect of impurities and imperfections in topological insulators.  The JuDiT database (Jülich Database of impurities embedded into a Topological insulator) collects over 2000 ab initio calculation for substitutional impurities embedded into the prototypical topological insulator Sb2Te3. This collection considers a wide range of defects as they can occur naturally or due to fabrication processes of next-generation topological materials.

JuDiT allows to predict the effect different impurities have on the electronic structure of the TI taking into account the interplay with the topological surface state at the surface as well as the position of the Fermi level. This data can be used to uncover chemical trends which might guide future experiments in the field of topological materials.