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Münster 1997 – wissenschaftliches Programm

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HL: Halbleiterphysik

HL 28: Gitterdynamik

HL 28.7: Vortrag

Donnerstag, 20. März 1997, 12:00–12:15, H4

Lattice dynamics of wurtzite CdS: ab initio calculations and neutron scattering measuraments — •A. Debernardi1, A. G"obel1, T. Ruf1, R. Lauck1, M. Cardona1, S. Kramp2, and N. Pyka21Max-Planck-Institut f"ur Festk"orperforschung Heisenbergstrasse 1, 70569 Stuttgart — 2Institut Laue-Langevin, Science Division, B.P. 156 F-38042 Grenoble Cedex 9, France

We present the results of our calculation on phonon dispersion branches of wurtzite CdS obtained by Density-Functional Perturbation Theory, One of the two silent modes occurs at 3.96 THz (q=0) and is significantly lower and less dispersive than previously assumed. We compare our theoretical data with experimental phonon frequencies we have obtained by inelastic neutron scattering in a single crystal made from the non-adsorbing isotope 114Cd. The computed dielectric constants, effective charges and related quantities are presented and compared with available experimental data.

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