Electronic and optical properties of yttria

Abstract

The electronic structure and bonding in the ${\mathrm{Y}}_2$ ${\mathrm{O}}_3$ crystal is completely elucidated by first-principles self-consistent band-structure and optical calculations. Results agree well with experiments. The unique type of bonding in ${\mathrm{Y}}_2$ ${\mathrm{O}}_3$ is emphasized; it does not support the fully ionic picture and is best descibed as ${\mathrm{Y}}_2^{+2.16\mathrm{}}$ ${\mathrm{O}}_3^{\mathrm{-}1.44}$.