First-principles calculation of electron surface states of the zinc-blende GaN(110) surface

Abstract

The surface electronic structure for an unrelaxed as well as relaxed zinc-blende GaN(110) surface has been investigated within the local density approximation of density functional theory, employing a first-principles full-potential self-consistent linear muffin-tin orbital (LMTO) method and a supercell approach. Intrinsic surface states appear in the fundamental energy gap for an unrelaxed surface. These intrinsic gap surface states shift towards the bulk valence and the conduction band region on considering the relaxation of the surface atoms. Orbitals characters of surface states at Γ, X, M, X″ symmetry points have been identified. Several localized and resonance states are predicted for the first time in different energy regions.