Abstract
Density Functional calculations on CrO4- 4 and FeO2- 4 tetrahedral units at different values of the metal-ligand distance, R, are shown to explain reasonably well the main features displayed by crystal-field and charge transfer optical spectra due to Cr4+ and Fe6+ impurities in oxides. As a salient feature the surprisingly small value of the Huang-Rhys factor S A = 0.2 observed for the 10 Dq-dependent 3T2 state of Cr4+ in forsterite is reasonably accounted for.
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