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Manuscript Title: Multiphonon X-ray scattering.
Authors: J.S. Reid
Program title: NPHZB84
Catalogue identifier: AADC_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 38(1985)43
Programming language: Fortran.
Computer: HONEYWELL 66/80.
Operating system: GCOS 8.
RAM: 55K words
Word size: 36
Keywords: Solid state physics, Thermal diffuse, Multiphonon processes, Iii-v compounds, Diamond structure, Crystallography, X-ray scattering, Cubic zincblende Iii-vi compounds, Silicon, Lattice dynamics, Tds, Structure, I-vii compounds.
Classification: 7.8, 8.

Nature of problem:
Determination of the thermal diffuse X-ray scattering throughout reciprocal space at any temperature, including all multiphonon processes and using eigendata given by a lattice dynamical model.

Solution method:
The complete analytic solution involving sums over real space and reciprocal space is evaluated for a microcrystal (obeying the periodic boundary conditions) from the given eigendata.

Restrictions:
Cubic zincblende structure compounds and group IV elements only, may be modified for other compounds with a small number of atoms per unit cell.

Running time:
Depends critically on mesh size parameter n; about 1 min per radial line of scattering vectors for a primitive mesh with n = 5 at a processor speed of about 0.5 Mflops.