Electronic structure of graphene hexagonal flake subjected to triaxial stress

Abstract: The electronic properties of a triaxially strained hexagonal graphene flake with either armchair or zig-zag edges are investigated using molecular dynamics simulations and tight-binding calculations. We found that: i) the pseudo-magnetic field in the strained graphene flakes is not uniform neither in the center nor at the edge of zig-zag terminated flakes, ii) the pseudo-magnetic field is almost zero in the center of armchair terminated flakes but increases dramatically near the edges, iii) the pseudo-magnetic field increases linearly with strain, for strains lower than 15$%$ while growing non-linearly beyond this threshold, iv) the local density of states in the center of the zig-zag hexagon exhibits pseudo-Landau levels with broken sub-lattice symmetry in the zero'th pseudo-Landau level, and in addition there is a shift in the Dirac cone due to strain induced scalar potentials. This study provides a realistic model of the electronic properties of inhomogeneously strained graphene where the relaxation of the atomic positions is correctly included together with strain induced modifications of the hopping terms up to next-nearest neighbors.