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Two-dimensional topological materials (TMs) have a variety of properties thatmake them attractive for applications including spintronics and quantumcomputation. However, there are only a few such experimentally known materials.To help discover new 2D TMs, we develop a unified and computationallyinexpensive approach to identify magnetic and non-magnetic 2D TMs, includinggapped and semi-metallic topological classifications, in a high-throughput wayusing density functional theory-based spin-orbit spillage,Wannier-interpolation, and related techniques. We first compute the spin-orbitspillage for the ~1000 2D materials in the JARVIS-DFT dataset(https://www.ctcms.nist.gov/~knc6/JVASP.html ), resulting in 122 materials withhigh-spillage values. Then, we use Wannier-interpolation to carry-out Z2,Chern-number, anomalous Hall conductivity, Curie temperature, and edge statecalculations to further support the predictions. We identify varioustopologically non-trivial classes such as quantum spin-hall insulators (QSHI),quantum anomalous-hall insulators (QAHI), and semimetals. For a few predictedmaterials, we run G0W0+SOC and DFT+U calculations. We find that as we introducemany-body effects, only a few materials retain non-trivial band-topology,suggesting the importance of high-level DFT methods in predicting 2Dtopological materials. However, as an initial step, the automated spillagescreening and Wannier-approach provide useful predictions for finding newtopological materials and to narrow down candidates for experimental synthesisand characterization.

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