Dynamical diffraction calculations for RHEED and REM

Abstract

The multislice formulation of the many-beam dynamical diffraction theory has been applied to the Bragg case of electron diffraction for the extended surface of a perfect crystal and also for a crystal surface with a surface step. The wavefunctions within and outside the crystal have been calculated and used to derive the standing-wave pattern in the top atomic layers of the crystal, the intensities of the reflection high-energy electron diffraction (RHEED) pattern and the contrast of the reflection electron microscopy (REM) image. Calculations made for the diffraction of 19, 40 and 80 keV electrons from (111) surfaces of Pt and Au demonstrate the channeling of electrons under the conditions of surface resonance, the perturbation of the standing-wave field in the crystal by a one-atom-high surface step and the REM contrast for a through-focus series of images of a surface step. The method is applicable to models including surface relaxations and reconstructions and any kind of local defect of the surface or of the bulk crystal.