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

Bibliographical note

Funding 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.

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