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Selfconsistent model calculations of electronic states at narrow-band-metal surfaces
Authors:M Pfuff  J Appel
Institution:1. Institut für Theoretische Physik, Universität Hamburg D-2000 Hamburg 36, Germany
Abstract:For a nondegenerate narrow energy band spanned by a semiinfinite chain of three-dimensional atoms, the electronic potential and the electron density of states are calculated selfconsistently in the vicinity of the chain end. The electron-electron interaction is treated in the Hartree-Fock approximation, using the Green function method. The results for the potential and the density of states are discussed in terms of the parameters which determine the bulk electronic structure, such as the Fermi energy EF and the intra- and interatomic Coulomb repulsion k0 and K1. Futhermore, the self consistent method is extended to an impurity atom at the chain end. The existence of bonding and antibonding surface states is found to depend on both the bulk and impurity parameters, such as the intraatomic Coulomb repulsion Uα and the nearest neighbour hopping element T.
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