Programs in Physics & Physical Chemistry
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|Manuscript Title: Tensor LEED I: a technique for high speed surface structure determination by low energy electron diffraction. TLEED1.|
|Authors: P.J. Rous, J.B. Pendry|
|Program title: TLEED1|
|Catalogue identifier: ABHN_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 54(1989)137|
|Programming language: Fortran.|
|Operating system: COS 1.12.|
|RAM: 23K words|
|Word size: 64|
|Keywords: Low energy electron, Diffraction (leed), Tensor leed (tleed), Surface structure, Surface, Solid state physics, Surface crystallography, Multiple scattering, Electron spectroscopy, Reconstructed surfaces.|
Nature of problem:
Rapid calculation of LEED I/V spectra from complex and reconstructed surfaces.
Implementation of the Tensor LEED technique. A complex trial surface is considered as a distortion of a simpler reference structure. A first order perturbation theory is used to determine the change in scattering amplitude of each LEED beam reflected from the reference surface induced by the atomic displacements required to generate a given trial structure. This leads to a highly efficient method of evaluating I/V spectra from a series of trial structures analogous to X-Ray diffraction.
At present, TLEED1 requires that there is only one atom in the reference surface unit cell.
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