Description
We explore the world of inorganic, experimentally known, stoichiometric materials with high-throughput first-principles simulations. Thanks to recent progress in automated and robust Wannierization techniques (projectability disentanglement and manifold remixing), we are able to calculate the electronic structure (first, at the DFT level) of ~22,000 materials, resulting in 1.9M maximally-localized Wannier functions describing both the valence and low-energy conduction manifolds of metals and semiconductors/insulators. For ~5,000 semiconductors/insulators we mix these Wannier functions into valence-only descriptors, giving access to Berry phases and polarization. We showcase the power of the approach with three distinct applications: high-performance thermoelectrics; candidate materials with large non-linear Hall responses; and lattice-matching heterostructures with polarization discontinuities that give rise to a two-dimensional electron gas. Finally, we'll briefly highlight beyond-DFT approaches (Koopmans spectral functionals) that deliver the correct spectral properties and band gaps of materials, with much improved efficiency compared to GW/many-body perturbation theory.
