Near-Fermi-level electronic states in hexagonal ABC compounds from first principles

Ternary ABC intermetallic compounds exhibit a rich variety of crystal structures and electronic properties. In this work, we study the band structures of real and hypothetical ABC intermetallic phases with structures obtained by stacking binary honeycomb layers with single layers of interstitial atoms in various ways, using first principles calculations to determine the structural parameters and the bands in each phase. We use this dataset to analyze and model the bands near the Fermi level to classify the systems considered and to extract a set of rules that allows us to to predict and design hexagonal ABC intermetallic materials with targeted transport and optical properties, connecting to experimental measurements on known hexagonal ABC phases.