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 also does not occur in the visible and near-ultraviolet range. It reveals that the existence of the pair of V1-Cs-V1+I in CsI crystal has no visible effects on the optical properties of the CsI crystal.
© 2010 Chinese Optics Letters
Tingyu Liu, Feinan Yan, Jun Chen, and Liping Liang, "First-principles study on the optical properties for CsI crystal with a pair of V1-Cs-V1+I," Chin. Opt. Lett. 8, 74-77 (2010)