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

Energy band dispersion calculations have been performed for Ag2CdI4 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 (I4̅ and I4̅2m) types of ε-Ag2CdI4 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.

Research Highlights► The ab-initio electronic structure simulations of superionic Ag2CdI4 crystals were performed. ► The first-principles CASTEP computer code was used. ► Density of states and principal optical functions in the spectral range (2.5 eV–20 eV) were determined.