The electronic structure and optical properties of CaF 2 were analyzed using screen-exchange local density approximation (LDA). The optical energy gap was found to be 12.05 eV and implementation of LDA pushed up conduction bands. The top valence bands remain same in their structure but bandwidth was reduced by 0.5 ev from LDA bandwidth. The optical properties such as imaginary part of dielectric function and reflectance were used to determine ab initio with full matrix elements.
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)