Unisoft : a program package for lattice-dynamical calculations: user manual
Unisoft : a program package for lattice-dynamical calculations: user manual
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Unisoft：用于晶格动力学计算的程序包：用户手册
DOI：
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发表时间：
1987
期刊：
影响因子：
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通讯作者：
M. Stein
中科院分区：
文献类型：
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作者：
G. Eckold;H. Weber;M. Stein
The program package UNISOFT has been developed for lattice-dynamical calculations. Phonon dispersion curves can be calculated for any crystal structure with up to 20 atoms per primitive cell. The interaction between each individual pair of atoms can be modelled by one or more interaction types such as longitudinal and transverse springs (Born–von Karman model), Born–Mayer potential, Lennard-Jones potential, van der Waals potential, Coulomb potential, shell model. In addition to the model calculation part, UNISOFT contains several auxiliary programs dealing with group-theoretical analysis, neighbourhood analysis, plot of the phonon dispersion, calculation of partial derivatives, check of rotational invariance, calculation of local electrical fields and gradients, calculation of phonon intensities. In combination with a spectrometer for inelastic neutron scattering, UNISOFT provides a tool for the optimization of experiments as well as for a first interpretation of the results.
