Localized superatomic Wannier functions for superatomic solids

Superatomic crystals are a promising new class of 2D materials due to their complex structure and atomic-like properties. They can be tuned for their electronic, optical, and magnetic properties which makes them an attractive material compared to conventional atomic solids. However, a chemical understanding of these materials is complicated due to the effects of strong orbital hybridization between superatoms. In my presentation, I will share a first-principles tight-binding model for the semiconductor, Re6Se8Cl2, to improve our understanding of these interactions among superatoms.