Deriving models for the Kitaev spin-liquid candidate material $\alpha$-RuCl${}_3$ from first principles

Casey Eichstaedt, Yi Zhang, Pontus Laurell +3

We use the constrained random phase approximation (cRPA) to derive from first principles the Ru-$t_{2g}$ Wannier function based model for the Kitaev spin-liquid candidate material…