Catalogue of Topological Electronic Materials

TL;DR

This paper introduces an automated algorithm to classify the topological nature of non-magnetic materials using minimal input data, enabling large-scale identification of topological materials from existing databases.

Contribution

The authors developed a fully automated, efficient method to determine topological invariants from limited band structure data, vastly expanding the capacity to identify topological materials.

Findings

Analyzed 39,519 materials, identifying 8,056 as topological.

Catalogued topological materials into semimetals, insulators, and crystalline insulators.

Most identified topological materials are novel discoveries.

Abstract

Topological electronic materials are new quantum states of matter hosting novel linear responses in the bulk and anomalous gapless states at the boundary, and are for scientific and applied reasons under intensive research in physics and in materials sciences. The detection for such materials has so far been hindered by the level of complication involved in the calculation of the so-called topological invariants, and is hence considered a specialized task that requires both experience with materials and expertise with advanced theoretical tools. Here we introduce an effective, efficient and fully automated algorithm in obtaining the topological invariants for all non-magnetic materials that are known to human, based on recently developed principles that allow for exhaustive mappings between the symmetry representation of occupied bands and the topological invariants. Our algorithm requires as input only the occupied-band information (energy and wavefunction) at a handful (up to eight) of high-symmetry points in the Brillouin zone, which is readily calculable with any first-principles software. In return, it is capable of providing a detailed topological classification of all non-magnetic materials. Equipped with this method we have scanned through a total of 39519 materials available in structural databases, and found that as many as 8056 of them are actually topological (8889 if spin-orbital coupling is neglected). These are further catalogued into classes of 5005 topological semimetals,1814 topological insulators and 1237 topological crystalline insulators, most of which are new to human knowledge. All the results are available and searchable at http://materiae.iphy.ac.cn/ .