We report the band structures as well as frequency-dependent (dynamic) linear and nonlinear optical properties of CsCdBr3 and RbCdI3 · H2 O 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.
Bibliographical noteFunding Information:
We are grateful to the National Science Foundation of China (20373073 and 29973048), the National Basic Research Program of China (No. 2004CB720605), the Science Foundation of the Fujian Province (No. E0210028 and No. 2002F010), and the Foundation of State Key Laboratory of Structural Chemistry (No. 030060) for financial support.