Crystal Research and Technology
Cryst. Res. Technol. 34 (1999) 351 - Abstract -

F. W. OHRENDORF, H. HAEUSELER

Laboratorium für Anorganische Chemie, Universität Siegen, Germany

Lattice Dynamics of Chalcopyrite Type Compounds.
Part II. Calculations in a Short Range Force Field Model

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 4 different short range force constant models. In all models a set of different solutions can be obtained which can be distinguished by their force constant patterns. For a comparison of the calculated force constants it is therefore necessary to use the data of the comparable minima. From the set of solutions one is selected by physical reasoning and complete results for a model with 8 force constants are given for this minimum for all 12 compounds. The calculated force constants, normal co-ordinates and potential energy distributions are compiled and discussed.

Keywords: chalcopyrite, lattice dynamics, force constants, short range model



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