Найдено научных статей и публикаций: 1, для научной тематики: Perdew–Zunger parameterization
1.
S. Velgosh, B. Andriyevsky, I. Karbovnyk, I. Bolesta, O. Bovgyra, W. Ciepluch-Trojanek, I.V. Kityk, A.I. Popov
- Solid State Ionics, Volume 188, 2011, Pages 31-35 , 2011
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 I4̅2...
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.
Solid State Ionics, Volume 188, 2011, Pages 31-35
