First-principles studies on the electronic and optical properties of CeCl3 and CeBr3

The structural, electronic and optical properties of CeCl3 and CeBr3 crystals are investigated using the density functional theory within generalized gradient approximation (GGA). The calculated lattice parameters are in good agreement with the experimental data. The energy band structures and density of states are obtained. The optical properties of CeCl3 and CeBr3, including the dielectric function, absorption spectra, refractive index, extinction coefficient and reflectivity are all calculated, and the results are compared with the available experimental data.