Topological Regions in a 'Map of Materials Properties' of Two-dimensional Materials^(*)

We performed extensive density-functional theory calculations of the geometries, band structures, and Z2 topological invariants of 2D honeycomb materials. Using a recently developed artificial-intelligence approach (SISSO, Ref. 1) we identify the actuators (‘material’s genes’) that govern the topological transition. We also draw a 'map of materials properties' which identifies the regions of metals, trivial insulators, and topological insulators. The latter region contains several million newly predicted topologically nontrivial alloyed materials.

1) R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler, and L.M. Ghiringhelli, SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates. Phys. Rev. Mat. 2, 083802 (2018).

(*) Work performed in collaboration with C. M. Acosta, G. Cao, Ch. Carbogno, A. Fazzio, L. M. Ghiringhelli, H. Liu, R. Ouyang. Z. Zhang.