Comparison of electron bands of hexagonal and cubic diamond

Abstract

Using the local-density-theory and the linear-muffin-tin-orbitals method, we calculate the electron band structures of hexagonal (lonsdaleite) and cubic diamond. Even though the arrangement of atoms is very similar between the two crystal structures, we find significant differences in the electron bands, especially in the conduction bands. In particular, including estimated corrections on top of the local-density results, we find the lowest theoretical gap of hexagonal diamond to be 4.5 eV, i.e., a remarkable 1.1-eV drop as compared to that of cubic diamond. The lowest gap in the hexagonal structure is still indirect as in the cubic structure, but the gap is now from Γ to K. The reduction of the band gap should be observable in optical-absorption or reflectivity experiments.