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

doi:10.1063/1.2159086

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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15 Scopus citations

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 language	English (US)
Article number	013516
Journal	Journal of Applied Physics
Volume	99
Issue number	1
DOIs	https://doi.org/10.1063/1.2159086
State	Published - 2006
Externally published	Yes

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

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.",

author = "Huang, {S. P.} and Cheng, {W. D.} and Wu, {D. S.} and Li, {X. D.} and Lan, {Y. Z.} and Li, {F. F.} and J. Shen and H. Zhang and Gong, {Y. J.}",

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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T1 - First-principles calculations of band structures and dynamic optical properties of CsCdBr 3 and RbCdI 3 · H 2O crystals

AU - Huang, S. P.

AU - Cheng, W. D.

AU - Wu, D. S.

AU - Li, X. D.

AU - Lan, Y. Z.

AU - Li, F. F.

AU - Shen, J.

AU - Zhang, H.

AU - Gong, Y. J.

N1 - 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.

PY - 2006

Y1 - 2006

N2 - 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.

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