Electronic structure and electric-field-gradients distribution in Y3Al5O12: An ab initio study

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-Al2O3 was done. The calculations show that the Y3Al5O12 crystal is more ionic than α-Al2O3.