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Issue 44, 2013
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First principles selection and design of mid-IR nonlinear optical halide crystals

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Abstract

The optical properties of several distinct series of nonlinear optical (NLO) halide crystals with potential applications in the mid-infrared (mid-IR) spectral region have been investigated systematically using a first-principles computational methodology. The crystals have different NLO-active units [MXk] (M = center cation, X = halide anion, and k = 6, 4, 3 or 2) and by combining atomic-level analysis with optical design considerations, their prospects for mid-IR applications are evaluated. The preferred microscopic structural units, which result in a relatively large NLO response and high laser damage threshold, are proposed. The study provides first principles guidance in the selection and design of novel halide crystals for mid-IR NLO applications.

Graphical abstract: First principles selection and design of mid-IR nonlinear optical halide crystals

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Article information


Submitted
04 Jul 2013
Accepted
19 Sep 2013
First published
19 Sep 2013

J. Mater. Chem. C, 2013,1, 7363-7370
Article type
Paper

First principles selection and design of mid-IR nonlinear optical halide crystals

L. Kang, D. M. Ramo, Z. Lin, P. D. Bristowe, J. Qin and C. Chen, J. Mater. Chem. C, 2013, 1, 7363
DOI: 10.1039/C3TC31283F

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