Author/Authors :
Velgosh، نويسنده , , S. and Andriyevsky، نويسنده , , B. and Karbovnyk، نويسنده , , I. and Bolesta، نويسنده , , I. and Bovgyra، نويسنده , , O. and Ciepluch-Trojanek، نويسنده , , W. and Kityk، نويسنده , , I.V and Popov، نويسنده , , A.I.، نويسنده ,
Abstract :
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.
