SUPERCELL RHEED CALCULATIONS

P. A. Maksym
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P. A. Maksym: Department of Physics and Astronomy, University of Leicester, University Road, Leicester LE1 7RH, UK

Surface Review and Letters (SRL), 1999, vol. 06, issue 03n04, 451-460

Abstract: Efficient calculational techniques for reflection high energy electron diffraction (RHEED) are reported for surfaces with large periodic supercells. A fast Fourier transform approach enables the computer time scaling of a conventional RHEED calculation to be reduced ton2log(n), wherenis the number of diffracted beams used in the calculation. The special technique needed to implement this for arbitrary incident azimuths with symmetry optimization is detailed. A Green's function method is also introduced which is particularly suitable for calculations for imperfect surfaces. This combines the conventional approach to RHEED for dealing with substrate diffraction with a Green's function treatment for an imperfect surface of supercells and hasnlog(n)time scaling. Techniques for matching the results of the conventional and Green's function treatments at the substrate–surface interface are given. In addition, numerical procedures for solving the resulting equations are described and a selection of illustrative results is presented.

Date: 1999
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DOI: 10.1142/S0218625X99000457

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