First-principles study of the structure and the electronic structure of yttrium aluminum garnet Y3Al5O12

Density functional theory calculations have been performed on the electronic structure and the atomistic structure of yttrium aluminum garnet Y3Al5O12, YAG, and related crystals (yttrium aluminum perovskite YAlO3, yttria Y2O3, and corundum α-Al2O3). The quality of the computed data provides reliability to further structural studies with the same methods on local and extended bulk and surface defects in YAG. The structure of the computed conduction band is coherent with available electron-loss near-edge spectroscopy (ELNES) data. Previous Y-Al covalent interactions are not observed here. Reaction energies involving YAG and its related materials are given.