First-principles calculations of band structures and dynamic optical properties of CsCdBr 3 and RbCdI 3 · H 2O crystals

S. P. Huang, W. D. Cheng, D. S. Wu, X. D. Li, Y. Z. Lan, F. F. Li, J. Shen, H. Zhang, Y. J. Gong

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Abstract

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.

Original languageEnglish (US)
Article number013516
JournalJournal of Applied Physics
Volume99
Issue number1
DOIs
StatePublished - 2006

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