Berlin 2005 – scientific programme

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HL: Halbleiterphysik

HL 11: II-VI Halbleiter I

HL 11.3: Talk

Friday, March 4, 2005, 15:30–15:45, TU P164

Quadrupole Interaction in Semiconductors with Wurtzite Lattice: DFT-Theory and Experiments — •Sepp Unterricker¹, Veaceslav Samokhvalov², Frank Schneider¹ und Marc Dietrich³ — ¹Institut für Angewandte Physik, TU Bergakademie Freiberg, D-09596 Freiberg — ²AMD Dresden — ³Deutsche Solar AG Freiberg

Quadrupole coupling constants as determined by methods like NMR, Mössbauer spectroscopy and PAC (perturbed angular correlations) can be calculated by modern methods of solid state theory from the electronic charge density distribution. In the presented contribution binary semiconductors with wurtzite structure are investigated. The calculations were performed with the WIEN97 code. In a first step accurate displacement parameters u were determined by the minima of total energies and the zero crossing of atomic forces. For host probes the theoretical electric field gradients reflect the experiments well. Especially by the PAC-method cases with impurity probes, e.g. doping atoms, can be measured also. The calculation of such configurations is more expensive because the elementary cell has to be enlarged and atomic relaxations to be considered.