Computational Search for Strong Topological Insulators: An Exercise in Data Mining and Electronic Structure

Abstract

We report a data-mining investigation for the search of topological insulators by examining individual electronic structures for over 60,000 materials. Using a data-mining algorithm, we survey changes in band inversion with and without spin-orbit coupling by screening the calculated electronic band structure for a small gap and a change concavity at high-symmetry points. Overall, we were able to identify a number of topological candidates with varying structures and composition. Our overall goal is expand the realm of predictive theory into the determination of new and exotic complex materials through the data mining of electronic structure.