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Local environment effects in the phonon spectrum of disordered crystals

Zeitschrift für Physik B Condensed Matter, ISSN: 0722-3277, Vol: 61, Issue: 3, Page: 231-241
1985
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We report on a study of local environment effects in the lattice dynamics of substitutionally disordered K-Rb alloys. Our calculations are based on pseudopotential-derived interatomic forces, a cluster relaxation technique to determine the local fluctuations in the equilibrium interatomic spacings and the recursion technique for the calculation of the vibrational spectrum. Our results are found to be in good agreement with the results of neutron inelastic scattering, both with respect to the positions of the host and the local vibrational modes and their relative intensities. We find that the local relaxations of the atoms from the lattice positions of an idealized mean crystal lattice have a drastic influence on the vibrational spectrum. The local environment effects are most important for high-frequency phonons, close to the zone boundary. We think that any theory of disordered crystals must necessarily incorporate these effects if an accurate description of real systems is to be expected. This shows that single-site approximations such as the usual phonon-coherent-potential-approximation (CPA) are of little use. © 1985 Springer-Verlag.

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