Geometric Approach to the High-Throughput Identification of Honeycomb Materials

Abstract

The honeycomb lattice is an iconic structural motif in condensed matter physics. However, emerging theoretical models require the identification of new honeycomb lattice materials with strict specification on their structural, magnetic, and electronic characteristics. In this work, we introduce a filtering algorithm using simple geometric arguments to detect materials with honeycomb structural motifs. We classify four unique categories of lattices: conventional honeycombs, hyperhoneycombs, staircase or zigzag honeycombs, and fully 3D honeycombs. We also identify several distortion motifs in the conventional honeycomb set: elongated, sheared, and buckled honeycombs. We describe several screening criteria for further analysis of honeycomb systems, specifically the quantification of exfoliability in 2D materials, the identification of magnetic honeycombs, and a density-of-states peak quality metric for identification of electronic instabilities. The database containing the results of the filters and subsequent analysis is a useful tool for identifying novel materials for targeted physical phenomena for experimental characterization.