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Manuscript Title: Single-phonon X-ray scattering.
Authors: J.S. Reid
Program title: SPHZB86
Catalogue identifier: AALZ_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 42(1986)417
Programming language: Fortran.
Computer: HONEYWE66 LL/80.
Operating system: GCOS8.
RAM: 37K words
Word size: 36
Keywords: Crystallography, Thermal diffuse Zincblende structure, Diamond structure, Solid state physics, X-ray scattering, Iii-v compounds, Silicon, Lattice dynamics, Tds, Ii-vi compounds, I-vii compounds.
Classification: 7.8, 8.

Nature of problem:
Determination of single-phonon diffuse X-ray scattering in lines, areas or volumes of reciprocal space at any temperature, using eigendata given by a lattice dynamical model. Evaluation of contribution to one- phononscattering from ionic deformations, modelled by a shell model.

Solution method:
The elements of the analytic solution are assembled from a combination of input data, tabulated scattering factors and transformation of a minimum set of eigendata. The scattering is evaluated along lines in reciprocal space.

Restrictions:
Zincblende structure compounds and Group IV elements only; may be modified for other compounds.

Running time:
About 40 ms per point.