Electronic structure trends of Möbius graphene nanoribbons from minimal-cell simulations

Abstract

Investigating topological effects in materials requires often the modeling of material systems as a whole. Such modeling restricts system sizes, and makes it hard to extract systematic trends. Here, we investigate the effect of Möbius topology in the electronic structures of armchair graphene nanoribbons. Using density-functional tight-binding method and minimum-cell simulations through revised periodic boundary conditions, we extract electronic trends merely by changing cells’ symmetry operations and respective quantum number samplings. It turns out that for a minimum cell calculation, once geometric and magnetic contributions are ignored, the effect of the global topology is unexpectedly short-ranged.