Structural, electronic, and optical properties of C-type Gd2O3: a density functional theory investigation

摘要

Recently, has gained considerable interest in industry, and its optical applications have been of interest in optoelectronic. The band structure and optical properties of cubic are investigated using the density functional theory framework. Calculations are performed within the local density approximation and generalized gradient approximation, adding the empirical Hubbard potential U. Calculation of the electronic band structure indicates a direct band gap. Further, the total and partial densities of states were presented, and the contribution of different orbitals is analyzed. Moreover, the behavior of optical spectra such as real and imaginary part of dielectric function, refractive index, extinction coefficient, optical conductivity, and electron energy-loss function is analyzed. There is a good agreement between the computed results and reported experimental data.