Loop-Nodal and Point-Nodal Semimetals in Three-Dimensional Honeycomb Lattices

A honeycomb structure has a natural extension to three dimensions. Simple examples are hyper-honeycomb and stripy-honeycomb lattices, which are realized in beta-Li2IrO3 and gamma-Li2IrO3, respectively. We propose a wide class of three-dimensional (3D) honeycomb lattices which are loop-nodal semimetals. Their edge states have intriguing properties similar to the two-dimensional honeycomb lattice in spite of a dimensional difference. Partial flat bands emerge at the zigzag or bearded edge of the 3D honeycomb lattice, whose boundary is given by the Fermi loop in the bulk spectrum. On the other hand, perfect flat bands emerge in the zigzag-bearded edge or when the anisotropy is large. The loop-nodal structure is destroyed once staggered potential or antiferromagnetic order is introduced. All these 3D honeycomb lattices become strong topological insulators with the inclusion of the spin-orbit interaction (SOI). Furthermore, point-nodal semimetals may be realized in the presence of both antiferromagnetic order and the SOI. We construct the effective four-band theory with the SOI to understand the physics near the Fermi level, based upon which the density of states and the dc conductivity are calculated.