Computational Search for Magnetic and Non-magnetic 2D Topological Materials using Spin-orbit Spillage

Intrinsic two-dimensional materials have a variety of properties that make them attractive for potential topological devices. Using density functional theory-based spin-orbit spillage, Wannier-interpolation, and related techniques, we identify topologically non-trivial intrinsic 2D insulators and semimetals, including both magnetic and non-magnetic materials. Using JARVIS-DFT 2D material dataset we first identify materials with high spin-orbit spillage among 683 materials, resulting in 108 materials with high-spillage values. Then, we use Wannier-interpolation to carry-out Z2, Chern-number, anomalous Hall conductivity, Curie temperature, and edge state calculations. We identify topological insulators and semimetals such as quantum spin-hall insulators (QSHI), quantum anomalous-hall insulators (QAHI), and semimetals. For a subset of predicted QAHI materials, we run GW+SOC and GGA+U calculations. We find that as we introduce many-body effects, only few materials retain non-trivial band-topology, suggesting the importance of high-level DFT methods in predicating 2D topological materials. However, as an initial step, the automated spillage screening and Wannier-approach provides useful predictions for finding new topological materials.