Insight into the robust multiple Dirac-cones in perovskite R3¯c phase CuBO₃ semimetal from first-principles

Motivated by a related recent study (Jiao et al. PRL 119, 016403 (2017)), in this work, a new R3¯c type semimetal has been calculated based on the first-principles method. We observed that CuBO₃ showed robust multiple Dirac-cones (DCs) near the Fermi level. Also, we found that these DCs were coming from the hybridization between O-p and Cu-d orbits. As a medium state between normal insulating state and topological insulating state, Dirac semimetal is a new class of materials due to its novel physical properties. Moreover, for CuBO₃, the Dirac-like band crossings are dispersed in a linear pattern across a very large energy range. In order to guide the experiment, the thermal stability of CuBO₃ has been studied through ab initio molecular dynamic simulations. Finally, we are keen to emphasize that the specific space of this group allows for the three-dimensional Dirac point to be used as a symmetric protection for degeneracy. There may be many other three-dimensional Dirac semimetals in the R3¯c phase of crystallization that have not yet been discovered. Thus, more attention to these materials is required in the future.