From chemical bonds to topology

As chemists, we are familiar with guidelines and heuristics that help us to predict how chemical reactions will proceed. My group is interested to expand these heuristics to understand if we can predict topological materials, which is a class of quantum matter. In this talk, I will show how delocalized chemical bonds in certain structural networks allow us to define chemical descriptors that predict band inversions. Using these descriptors, we found a layered, antiferromagnetic van der Waals material with very high mobility. This is the first time that these properties are combined in one material, which is promising for applications in novel types of data storage or computing devices. We further implemented our heuristics to discover novel complex topological phases, including magnetic ones, and phases that are in competition with complex structural distortions. I will show how structural distortions can have a positive effect on topological band structures.