Electron scattering states at solid surfaces calculated with realistic potentials

Details Electron scattering states at solid surfaces calculated with realistic potentials Electron scattering states at solid surfaces calculated with realistic potentials

1997-02-12

arxiv.org/abs/cond-mat/9702118v2

Phys. Rev. B 55, R13432 (1997)

Physics

Condensed Matter

Materials Science

5 pages, 4 figures, copyright and acknowledgment added, typos etc. corrected

Scientific paper

10.1103/PhysRevB.55.R13432

Scattering states with LEED asymptotics are calculated for a general non-muffin tin potential, as e.g. for a pseudopotential with a suitable barrier and image potential part. The latter applies especially to the case of low lying conduction bands. The wave function is described with a reciprocal lattice representation parallel to the surface and a discretization of the real space perpendicular to the surface. The Schroedinger equation leads to a system of linear one-dimensional equations. The asymptotic boundary value problem is confined via the quantum transmitting boundary method to a finite interval. The solutions are obtained basing on a multigrid technique which yields a fast and reliable algorithm. The influence of the boundary conditions, the accuracy and the rate of convergence with several solvers are discussed. The resulting charge densities are investigated.

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