First principles study on the optical properties for CsI crystal with a pair of

The electronic structures and optical properties of both the perfect CsI crystal and the crystal containing a pair of V1-Cs-V1+I are calculated using CASTEP code with the lattice structure optimized. The calculated results indicate that the optical symmetry of the CsI crystal coincides with the lattice structure geometry of the CsI crystal. The absorption spectrum of the CsI crystal containing a pair of V1-Cs-V1+I<