Prediction of robust multiple Dirac-cones in newly designed perovskite R3¯c phase AgBO3 from first-principles

Abstract

Abstract In this paper, a new R 3 ¯ c type semimetal has been predicted based on first-principles computations. We found that AgBO3 exhibited robust multiple Dirac-cones which come from the hybridization between O-p and Ag-d orbitals around the Fermi level. As an intermediate state between a trivial insulator and topological insulator, the research regarding this type of Dirac semimetal has great theoretical academic significance. Importantly, for AgBO3, the Dirac-cone bands are linearly dispersed over a very large energy range. The thermal stability of this material has also been examined via ab-initio molecular dynamics simulations. The specific space of this group allows for the three-dimensional Dirac point to be used as a symmetric protection for degeneracy. Therefore, there may be many 3D Dirac semimetals in the perovskite ( R 3 ¯ c ) phase, that have not yet been discovered. Therefore, we hope that our present work can give some inspiration to the subsequent experimental and theoretical work, and that more R 3 ¯ c -based Dirac materials will receive attention.