Abstract
A theory of crystal distortions in ternary chalcopyrite semiconductors is developed, taking into account both covalent and ionic forces. Covalent effects are calculated assuming nearest-neighbor bond-stretching forces, and next-nearest-neighbor bond-bending forces. The effect of the ionic forces is determined by evaluating the Ewald sums for an arbitrary charge transfer between the ions. The observed tetragonal compression and the sublattice displacement in the crystals are found to be primarily due to the covalent forces, and are opposed by the ionic forces. A phenomenological fit to the crystal distortions is also given and discussed.
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