Abstract
Abstract The periodic Hartree–Fock method has been applied to calculate the electronic structure of the yttrium aluminium garnet. We report on the results of the density of state calculations, the population analysis, as well as the electric-field-gradient distribution. A comparative analysis with the related structure α-Al 2 O 3 was done. The calculations show that the Y 3 Al 5 O 12 crystal is more ionic than α-Al 2 O 3 .
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