High throughput search for delafossite-hosted honeycomb and kagome phases

Delafossites (ABO₂), are layered materials that can exhibit a wide range of electronic and optical properties. Modifying host delafossites via doping provides a possible route to create ordered kagome or honeycomb phases. In this study, we explore many possible candidate kagome and honeycomb phases via high-throughput density functional theory calculations. Potential dopants were selected from the parent compounds of known ternary delafossite oxides from the Inorganic Crystal Structure Database. We show that for A-site doping, only limited range of elemental species are thermodynamically stable, and those that are display only low propensity for mixing or ordering. In contrast, we show that the B-site oxide sub-units more readily take up guest species and show higher rates of ordering. We identify four candidate B-site kagome and fifteen candidate B-site honeycombs with formation energes 50 meV/f.u. below other competing phases. A number of these constitute novel correlated metals, which may be of interest for subsequent efforts in synthesis as well as theory efforts to identify potentially non-trival topological states.