Anatoli Popov » Публикация

Поделиться публикацией:

Опубликовано 2011-04-22 Опубликовано на SciPeople2011-08-27 13:52:54 ЖурналSolid State Ionics, Volume 188, 2011, Pages 31-35

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

S. Velgosh, B. Andriyevsky, I. Karbovnyk, I. Bolesta, O. Bovgyra, W. Ciepluch-Trojanek, I.V. Kityk, A.I. Popov / Anatoli Popov

Solid State Ionics, Volume 188, 2011, Pages 31-35

Аннотация 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.