Journal of Physics and Chemistry of Solids

Computer modeling of the optical properties of substitutional chromium impurities in halide elpasolites

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Ab initio embedded-cluster molecular-orbital calculations were performed with the MELD program on both ground (4A2g) and excited (4T2g) electronic states of substitutional Cr3+ in the halide elpasolites K2NaGaF6, K2NaScF6 and Cs2NaYCl6. External interactions of the molecular cluster were represented by pair potentials, and lattice relaxation was accomplished by means of a modification of the HADES lattice-statics program. The calculations account successfully for the pressure dependence of photoluminescence spectra and of vibration frequencies inferred from their vibronic structure. © 1993.