Physical Chemistry of Solids

The Program Package Unisoft

The lattice dynamical program package UNISOFT has been developed as a tool for phenomenological model calculations and optimisation of experiments. The new windows based version offers an easy way to calculate and display modes of lattice vibrations:

Determination of symmetry coordinates, independent interactions and pair correlations
Definition of the structure either by spacegroup or by individual position of all atoms within the unit cell
Visualisation of the first Brillouin-zone
Uniform distribution of phonon wavevectors over the whole Brillouin-zone for density of states
Calculation of eigenfrequencies and eigenvectors of the lattice vibration
Plot of the phonon-dispersion surface
Calculation and visualisation of structure factors
Visualisation of the eigenvectors and eigenfrequencies of the lattice vibrations

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SCREENSHOTS

Documentation and Publications

Download the Unisoft-Manual here
G. Eckold, UNISOFT - A Program Package for Lattice Dynamical Calculations: Users Manual, Report JÜL 2639 (1992), ISSN 0366-0885
G. Eckold, M. Stein-Arsic, H.-J. Weber, J. Appl. Crystallogr. 20 (1987) p. 134
J. L. Warren, T. G. Worlton, Comput. Phys. Commun. 8 (1974) p. 71
P. Elter, G. Eckold, Physica B 276-278 (2000) p. 268-269