Ab initio density functional theory calculations, based upon pseudopotentials and the plane-wave formalism, were performed in order to investigate the equilibrium geometry, bonding and electronic structure of the Si(114)-(2 x 1) surface; characterized by 3 prominent surface features (dimers, tetramers, re-bonded atoms). Several surface states were found in, and around, the bulk band-gap. Mixing of the orbitals of the re-bonded atoms with those of the dimers led to a small band-gap surface.

Electronic Structure of a Stepped Semiconductor Surface - Density Functional Theory of Si(114)-(2 x 1). R.D.Smardon, G.P.Srivastava, S.J.Jenkins: Physical Review B, 2004, 69[8], 085303 (6pp)