First-principles simulations of the electronic density of states for superionic Ag₂CdI₄ crystals

Energy band dispersion calculations have been performed for Ag ₂CdI₄ superionic within a framework of local density approximation (Perdew-Zunger parameterization) exploiting the first-principles CASTEP computer code. The ab-initio electronic structure simulations were performed for both (I4̄ and I4̄2m) types of ε-Ag ₂CdI₄ crystalline structures. Principal optical functions as well as the density of electronic states in the spectral range of inter-band optical transitions (2.5 eV-20 eV) were determined. Theoretically calculated absorption coefficients derived from the obtained band structure are compared with appropriate experimental data.