International
Tables for Crystallography Volume D Physical properties of crystals Edited by A. Authier © International Union of Crystallography 2013 |
International Tables for Crystallography (2013). Vol. D, ch. 2.1, p. 311
Section 2.1.4. Conclusion^{a}Institut für Physikalische Chemie, Universität Göttingen, Tammannstrasse 6, D-37077 Göttingen, Germany |
Phonon investigations provide one of the most powerful tools for the determination of interatomic interactions within crystals since the phonon dispersion reflects all aspects of microscopic forces acting between the individual atoms. The symmetry of the atomic arrangement leads to certain restrictions for the actual type of lattice vibrations. In this chapter, we have presented the fundamental ideas about phonon dispersion with special emphasis on the symmetry properties of the vibrations of a lattice.
Experimental phonon data are frequently interpreted in terms of either phenomenological interatomic potentials or ab initio band-structure calculations. In most cases, rather specific models are used for the theoretical calculation of the phonon dispersion for particular substances. This aspect is, however, beyond the scope of the present article. The interested reader is therefore referred to the original literature and a compilation by Bilz & Kress (1979), where phonon dispersion curves for more than a hundred insulating crystals are collected.
In the present chapter we have restricted ourselves to the general aspects of the symmetry reduction of both the dynamical matrix and its eigenvectors. It has been shown that group-theoretical methods play an important role in the labelling of phonons, in the consideration of degeneracies and, in particular, in the correct interpretation of experimental results.
It should be added that there is a computer program written by Warren & Worlton (1974) that enables the calculation of symmetry coordinates for arbitrary structures, for example. As part of a general lattice-dynamical program package for phenomenological model calculations written by Eckold et al. (1987; see also Eckold, 1992), it provides the symmetry reduction of the dynamical matrix and the assignment of individual phonon modes to the respective irreducible multiplier representations.
References
Bilz, H. & Kress, W. (1979). Phonon dispersion relations in insulators. Springer Series in Solid State Sciences, Vol. 10. Berlin: Springer. (ISBN 3–540–09399–0.)Eckold, G. (1992). UNISOFT – a program package for lattice-dynamical calculations: user manual. JÜL-2639, Jülich. (ISSN 0366–0885.)
Eckold, G., Stein-Arsic, M. & Weber, H. J. (1987). UNISOFT – a program package for lattice-dynamical calculations. J. Appl. Cryst. 20, 134–139.
Warren, J. L. & Worlton, T. G. (1974). Improved version of group-theoretical analysis of lattice dynamics. Comput. Phys. Commun. 8, 71–84.