Topological semimetals and topological insulators in rare earth monopnictides

Abstract

We use first principles calculations to study the electronic properties of rock salt rare earth monopnictides La$X$ ($X=$N, P, As, Sb, Bi). A new type of topological band crossing termed `linked nodal rings' is found in LaN when the small spin-orbital coupling (SOC) on nitrogen orbitals is neglected. Turning on SOC gaps the nodal rings at all but two points, which remain gapless due to $C_4$-symmetry and leads to a 3D Dirac semimetal. Interestingly, unlike LaN, compounds with other elements in the pnictogen group are found to be topological insulators (TIs), as a result of band reordering due to the increased lattice constant as well as the enhanced SOC on the pnictogen atom. These TI compounds exhibit multi-valley surface Dirac cones at three $\bar{M}$-points on the $(111)$-surface.