Identification of strongly interacting organic semimetals

Abstract

Dirac- and Weyl point- and line-node semimetals are characterized by a zero band gap with simultaneously vanishing density of states. Given a sufficient interaction strength, such materials can undergo an interaction instability, e.g., into an excitonic insulator phase. Due to generically flat bands, organic crystals represent a promising materials class in this regard. We combine machine learning, density functional theory, and effective models to identify specific example materials. Without taking into account the effect of many-body interactions, we found the organic charge transfer salts (EDT-TTF-I${}_2$)${}_2$(DDQ)$\cdot ($CH${}_3$CN) and TSeF-TCNQ and a bis-1,2,3-dithiazolyl radical conductor to exhibit a semimetallic phase in our ab initio calculations. Adding the effect of strong particle-hole interactions for (EDT-TTF-I${}_2$)${}_2$(DDQ)$\cdot ($CH${}_3$CN) and TSeF-TCNQ opens an excitonic gap in the order of 60 meV and 100 meV, which is in good agreement with previous experiments on these materials.

11 pages, 9 figures