Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aalz_v1_0.gz(25 Kbytes)|
|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.
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.
Zincblende structure compounds and Group IV elements only; may be modified for other compounds.
About 40 ms per point.
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