Refinement of High-Throughput Calculations for Rare Earth Topological Insulators

Topological Insulators (TI) have become increasingly important in the condensed matter science of electronic band theory. We focus on inorganic topological insulators using advancements in “Topological Quantum Chemistry” (TQC) [Bradlyn et al., Nature 547, 298 (2017)], combined with “A Complete Catalog of High-Quality Topological Materials” [Vergniory et al., Nature 566, 480 (2019)], to narrow our search to predicted topological insulators. In the latter paper, a high-throughput calculation of electronic band structure was used to predict TI’s. The inorganic topological materials were down-selected to rare earth materials which require on-site electron correlation and spin orbit coupling to verify their band topology. To keep computations feasible, we restrict our materials search to binary and ternary compounds with appropriate crystal structures. Rare earth materials require high-quality density functional theory calculations in order to compute their electronic band structure. We produce such high-quality calculations for a down-selected representative set of rare earth crystals in order to refine and correct the TQC high-throughput predictions. G.N. is grateful for an assistantship in the US DOE Office of Science, Science Undergraduate Laboratory Internship program.