ON THE JAHN-TELLER EFFECT ON MN2+ IN ZINCBLENDE ZNS CRYSTAL

The excited states of Mn2+ in zinc-blende ZnS crystal have been studied by the intermediate neglect of differential overlap model parametrized for spectroscopy within the restricted open-shell Hatree-Fock configuration interaction approximation. The effect of the Jahn-Teller (JT) active e-mode on the first excited state (a 4T1) has been examined with respect to energy barriers and geometric distortions. The dynamical JT effect has been studied and the excited state absorption (ESA) profiles for different e-mode conformations have been calculated. Good reproduction of the experimental ESA spectrum has been obtained for nuclear arrangements corresponding to small S-Mn-S angle distortions. The off-center τ2-mode vibrations were found to promote the JT coupling by reducing the barriers between the stable structures. © 1995 American Institute of Physics.