Crystal Research and Technology
Cryst. Res. Technol. 34 (1999) 363 - Abstract -

F. W. OHRENDORF, H. HAEUSELER

Laboratorium für Anorganische Chemie, Universität Siegen, Germany

Lattice Dynamics of Chalcopyrite Type Compounds.
Part III. Rigid Ion Model Calculations

The lattice dynamics of 12 chalcopyrite type compounds CuAlS2, CuGaS2, CuInS2, AgGaS2, AgGaSe2, AgInSe2, ZnSiP2, ZnGeP2, CdSiP2, CdGeP2, CdSnP2, and CdGeAs2 have been investigated based on a rigid ion model. As the anisotropy of the dynamic charges is not very pronounced the calculations were done assuming isotropic charges. The calculated force constants, normal co-ordinates and potential energy distributions are compiled and discussed.

Keywords: chalcopyrites, lattice dynamics, rigid ion model, effective charges, force constants



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