Bloch waves and multislice in transmission and reflection diffraction

Abstract

The consistency between Bloch-wave and multislice approaches to calculating high-energy electron diffraction is investigated in both transmission and reflection cases, the emphasis being upon the latter. It is first shown, in more detail than previously published, that in transmission the two yield identical results. Next, the Bloch-wave approach for reflection is shown to yield a stationary solution in multislice, except for a small effect from the surface truncation. It is pointed out that the multislice approach can be exploited to solve exactly for the reflected wave for an arbitrary surface potential by using it as a Picard iteration solution of the Schrödinger equation. The surface potential scattering is not incidence-angle related and is not significant as might be expected. The introduction of absorption improves the consistency between the two methods. Finally, the stationary solutions are compared with solutions obtained using a top-hat incident wave. The latter approach leads to partially stationary solutions, although it is very hard to identify these.