Dirac-Weyl Semimetal: Coexistence of Dirac and Weyl Fermions in Polar Hexagonal ABC Crystals

We propose that the noncentrosymmetric LiGaGe-type hexagonal ABC crystal SrHgPb realizes a new type of topological semimetal that hosts both Dirac and Weyl points in momentum space. The symmetry protected Dirac points arise due to a band inversion and are located on the sixfold rotation z axis, whereas the six pairs of Weyl points related by sixfold symmetry are located on the perpendicular k(z) = 0 plane. By studying the electronic structure as a function of the buckling of the HgPb layer, which is the origin of inversion symmetry breaking, we establish that the coexistence of Dirac and Weyl fermions defines a phase separating two topologically distinct Dirac semimetals. These two Dirac semimetals arc distinguished by the 72 index of the k(z) = 0 plane and the corresponding presence or absence of 2D Dirac fermions on side surfaces. We formalize our first-principles calculations by deriving and studying a low-energy model Hamiltonian describing the Dirac-Weyl semimetal phase. We conclude by proposing several other materials in the noncentrosymmetric ABC material class, in particular SrHgSn and CaHgSn, as candidates for realizing the Dirac-Weyl semimetal.