In silico discovery and design of novel materials
In my talk, I will cover our recent efforts in guiding the search for novel materials by means of first-principles calculations. I will mostly focus on the results obtained using the high-throughput computational screening methodology that we developed for identifying materials hosting various topological phases. Several materials resulting from this search, namely the β-phase Bi4I4 topological insulator and two Weyl semimetals MoP2 and WP2, have been synthesized, characterized and the predicted topological phases have been confirmed by experiments. These examples illustrate the full cycle of materials discovery guided by computations. I will then briefly discuss one possible strategy for designing materials “from scratch”, now targeting the clean energy domain of applications.