Electronic structure of interfaces between hexagonal and rhombohedral graphite

An analysis of the electronic structure of interfaces between hexagonal (AB) and rhombohedral (ABC) graphite based on density functional theory is presented. Both of the two simplest interface structures host (localized) interface bands, which are located around the K point in the Brillouin zone, and which give rise to strong peaks in the density of states at the Fermi level. All interface bands near the Fermi energy are localized at monomers (single atoms with dangling p(z) orbitals), whereas those around 0.5 eV belong to p(z)-bonded trimers, which are introduced by the interface and which are not found in the two adjacent bulk substances. There is also an interface band at the (AB) side of the interface which resembles one of the interface states near a stacking fault in (AB) graphite.