Electronic and Optical Properties of Rare Earth Oxides: <i>Ab Initio</i> Calculation

Abstract

In this work, we have investigated the electronic and optical properties of the technologically important rare earth oxide compounds—X 2 O 3 (X: Gd, Tb) using the density functional theory within the GGA. The band structure of X 2 O 3 have been calculated along high symmetry directions in the first brillouin zone. The real and imaginary parts of dilectric functions and the other optical responses such as energy-loss function, the effective number of valence electrons and the effective optical dielectric constants of the rare earth sesquioxides (Gd 2 O 3 and Tb 2 O 3 ) were calculated.