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First-Principle Calculation of Peak Energies and Intensities in Optical Absorption Spectrum of Cr4+:Ca2GeO4

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Abstract

Peak energies and intensities in absorption spectrum of Cr4+:Ca2GeO4 were calculated from first principles by the DV-ME method recently developed by us. The low Cs symmetry at Cr4+ site was directly considered in geometry of cluster models, and dependence on the model size was investigated with [CrO4]4−, [CrCa6O26]36−, and [CrCa9Ge2O37]44− models. The best agreement with experimental spectrum was obtained in the largest [CrCa9Ge2O37]44− model on the peak splittings which originate from the low symmetry, on the spectral anisotropy, and on the relative intensity. The result indicates that the covalent bonding between ligands and outside cations should not be neglected.

© 2000 Optical Society of America

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