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

Kang, L and Ramo, DM and Lin, Z and Bristowe, PD and Qin, J and Chen, C (2013) First principles selection and design of mid-IR nonlinear optical halide crystals. Journal of Materials Chemistry C, 1. pp. 7363-7370. ISSN 2050-7534

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 [MX k] (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. © 2013 The Royal Society of Chemistry.

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