6533b862fe1ef96bd12c74d0

RESEARCH PRODUCT

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

Ivan BolestaW. Ciepluch-trojanekI.v. KitykAnatoli I. PopovIvan KarbovnykS. VelgoshO. BovgyraBohdan Andriyevsky

subject

Range (particle radiation)Condensed matter physicsChemistryGeneral ChemistryElectronic density of statesElectronic structureCondensed Matter PhysicsMolecular physicsCASTEPDispersion (optics)General Materials ScienceLocal-density approximationAbsorption (electromagnetic radiation)Electronic band structure

description

Abstract Energy band dispersion calculations have been performed for Ag 2 CdI 4 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 ( I 4 and I 42 m ) types of e -Ag 2 CdI 4 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.

yearjournalcountryeditionlanguage
2011-04-01Solid State Ionics
https://doi.org/10.1016/j.ssi.2010.11.004