High-throughput calculations of alloyed delafossite materials: Application to CuGa1−xFexO2

We present a high-throughput computational method for exploring the optoelectronic properties of delafossite oxide materials of the form AB 1 - x 1 B x 2 O 2 . The delafossite family of materials contains thousands of members when B-site alloying is considered. Using computational methods is an efficient way to predict delafossite properties and evaluate candidate materials for synthesis and further study. We apply this method to a prototypical delafossite, CuGa1−xFexO2, and explore the structural trends and electronic properties of this material. We describe in detail the steps that we take to generate and analyze hundreds of high-throughput calculations of very large supercells (432 atoms) and describe metrics that we devised to study these supercells. We present structural trends in the CuGa1−xFexO2 material as concentration of Fe increased from 0.00 < x < 0.05.