First-principles simulations of the electronic density of states for superionic Ag2CdI4 crystals
2011
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.
Keywords:
- Electronic band structure
- First principle
- Experimental data
- Computational chemistry
- Electronic density
- CASTEP
- Local-density approximation
- Electron density
- Chemistry
- Electronic structure
- Analytical chemistry
- Parametrization
- Condensed matter physics
- Dispersion (optics)
- Crystal
- electronic density of states
- Molecular physics
- Correction
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