Vibronic coupling for substitutional iron impurities in ZnTe

Theoretical calculations based on a linear Jahn-Teller Hamiltonian are performed for the case of ZnTe:Fe2+. The results show a clear and rather strong vibronic coupling, which allows a good interpretation of the available experimental results. A brief study of the line shape calls for experiments with slightly better resolution than presently available from the literature. The reported values for both the Jahn-Teller energy and the frequency of the coupling phonons are in good agreement with those calculated for similar systems. Vibronic functions with vibrational quanta N up to 14 were used in order to study the stability of the solutions. This analysis is also extended to CdTe, ZnS, and ZnSe with iron impurities where results with only N=10 were available.