First-principles calculations of band structures and dynamic optical properties of CsCdBr3 and RbCdI3∙H2O crystals

We report the band structures as well as frequency-dependent (dynamic) linear and nonlinear optical properties of CsCdBr3 and RbCdI3∙H2O crystals calculated within density functional theory with a nonlocal gradient correction, including the dielectric function, linear and nonlinear refractive indices, frequency doubling, and self-focusing of light. The electronic origin of the optical susceptibilities is described and the critical power of light self-focusing is estimated for these two crystals.