Evidence of topological surface states in dypresium monopnictides compounds

Abstract

Recently, the rock salt structures of rare earth monopnictides have attracted a lot of attention as reference materials to show Dirac-like surface states and high carrier mobility which are very important for fundamental study and technological applications. Using density functional theory and maximally localized Wannier functions, the electronic and topological properties of dypresium monopnictides DyΥ (Υ = P,As,Sb) are explored and discussed. The existing band inversion along the Γ−X direction of the Brillouin zone as well as the calculation of the Z2 topological invariant corresponding to the three compounds reveal their non-trivial topological character. Our calculations also show the occurrence of a highly anisotropic Dirac cone to the surface spectrum of these compounds at bulk X-points projected onto the surface. The present results can predict the emergence of several promising properties in dypresium monopnictides, which constitute a potential class of realistic materials exhibiting topological surface states.