Lattice dynamics of FCC transition metals: a pseudopotential approach.

Antonov V.N., Milman V.Yu., Nemoshkalenko V.V., Zhalko-Titarenko A.V.

Simple pseudopotential model for the binding energy of transition metals is proposed. The contribution of the s-like electrons is calculated in the second-order perturbation theory for the local model pseudopotential while that of the d-like electrons is taken into account by introduction of repulsive short-range interatomic potential. Model parameters were determined for ten FCC transition metals (Cu, Ni, Fe, Co, Ag, Pd, Rh, Al, Pt, and Ir). This model was used for the calculation of the phonon dispersion and the density of states, as well as for the elastic constants and their pressure derivatives. Good agreement with experimental data was achieved for the overall shape of phonon spectra and even for the position of the Kohn anomalies in Pd and Pt. Existence of such anomalies is also stated for predicted phonon spectra of rhodium and iridium.

Zeitschrift fur Physik B - Condensed Matter, 79 223-32, 1990.

Max-Planck Institut für Festkörperforschung;
Postfach 80 06 65   D-70506 Stuttgart