Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] acmh_v1_0.gz(13 Kbytes)|
|Manuscript Title: Program for calculating LEED intensities using band structure- matching formalism.|
|Authors: V. Hoffstein|
|Program title: LEED|
|Catalogue identifier: ACMH_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 2(1971)341|
|Programming language: Fortran.|
|Computer: IBM 360/67.|
|Operating system: OS 360/67 WATFOR COMPILER.|
|RAM: 8K words|
|Word size: 32|
|Keywords: Solid state physics, Leed, Low energy Electron diffraction, Band Structure, Crystal, Surface, Schroedinger equation, Reciprocal lattice Vectors.|
Nature of problem:
The program computes Low Energy Electron Diffraction (LEED) intensities using the band structure-matching formalism. It calculates the intensity as a function of incident energy or angle for the (001) surface of cubic lattices (sc, fcc or bcc) as well as calculating band structures.
The LEED intensities are obtained by matching at the surface the solutions of Schrodinger's equation inside and outside the crystal.
The crystals are semi-infinite with a step surface potential barrier. The program is designed for calculating LEED intensities from the (001) face only.
The time depends crucially on the energy and the number of reciprocal lattice vectors but for most applications it is between 5 and 30 seconds per point.
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