2 research outputs found
Electronic structure of the (111) and (-1-1-1) surfaces of cubic BN: A local-density-functional ab initio study
We present ab initio local-density-functional electronic structure
calculations for the (111) and (-1-1-1) surfaces of cubic BN. The energetically
stable reconstructions, namely the N adatom, N3 triangle models on the (111),
the (2x1), boron and nitrogen triangle patterns on the (-1-1-1) surface are
investigated. Band structure and properties of the surface states are discussed
in detail.Comment: 8 pages, 12 figure
Electronic structure and the minimum conductance of a graphene layer on SiO2 from density-functional methods.
The effect of the SiO substrate on a graphene film is investigated using
realistic but computationally convenient energy-optimized models of the
substrate supporting a layer of graphene. The electronic bands are calculated
using density-functional methods for several model substrates. This provides an
estimate of the substrate-charge effects on the behaviour of the bands near
, as well as a variation of the equilibrium distance of the graphene
sheet. A model of a wavy graphene layer is examined as a possible candidate for
understanding the nature of the minimally conducting states in graphene.Comment: 6 pages, 5 figure