We
report the results of the investigation of Ga-doping effects
on the electronic structure of the yttrium–aluminum garnet.
The bandgap structure was studied both experimentally using thermally
stimulated luminescence technique and theoretically by first-principles
density functional theory calculations. We observe a nonlinear decrease
in the conduction band minimum with respect to the vacuum referred
binding energy with an increase in Ga doping and argue that the effect
can be explained by taking into account different influences of the
distorted crystal field on the molecular orbitals of the crystal unit
cell. The reported nonlinear behavior is important for the band engineering
of scintillators based on multicomponent garnets.
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