Crystal Research and Technology
Cryst. Res. Technol. 35 (2000) 569 - Abstract -

F. W. Ohrendorf, H. Haeuseler

Laboratorium für Anorganische Chemie, Universität Siegen, FRG

Lattice Dynamics of Chalcopyrite Type Compounds
Part IV. Calculations of TO Phonon Modes in a Reduced Rigid Ion 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 a 5-parameter model involving two short range stretching force constants, an interaction constant, and the effective dynamic charges of the cations. The calculated force constants, normal co-ordinates and potential energy distributions are compiled and discussed.

Keywords: chalcopyrites, lattice dynamics, force constants, vibrational spectra



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