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The Cr3+ and Cr4+ impurity states in Y3Al5O12 (YAG) crystal are studied by ab-initio supercell calculations using the density-functional theory. Calculations are carried out with Cr substitutions at the octahedral and tetrahedral Al sites including the effect of Ca co-doping. Optical transitions between various levels and to conduction band states are also calculated. A model for excited state absorption for Cr4+ in YAG is proposed.
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Ching et al. (1999) studied this question.
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