High-Throughput Investigation of Delafossite materials

We present the application of high-throughput calculations to the intriguing problem of the forbidden optical transition in the CuGa$_{1-x}$Fe$_x$O$_2$ delafossites, which is prototypical of many delafossite systems. When 5\% or more of the Ga sites are replaced with Fe, there is a sudden shift to an optical band gap of 1.5eV from 2.5eV. Using high-throughput calculations and data mining techniques, we show the most likely positional configurations for x = 0.00 through x = 0.10 of the Fe atoms relative to one another. Implications of this result and applications of the techniques used are discussed, including the development of candidate materials via high-throughput analysis of constituent search-space.