2014
DOI: 10.1021/ph400049h
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Contributions of Correlated Acentric Atomic Displacements to the Nonlinear Second Harmonic Generation and Response

Abstract: Group theory and ab initio electronic structure calculations are combined to formulate a general protocol called "SAFOR" to understand and predict how to improve the second harmonic generation (SHG) response in acentric nonlinear optical crystals. Using the prototypical SHG borate β-BaB 2 O 4 , we show how the SHG d-tensor can be formulated from mode effective d ij coefficients obtained as a linear combination of symmetry-adapted displacement patterns that transform as irreducible representations of a centrosy… Show more

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Cited by 24 publications
(29 citation statements)
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References 38 publications
(35 reference statements)
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“…In the complex nonlinear optical materials, it is important to distinguish a functional building unit responsible for SHG or equivalently an optically active center and clarify its nature [21][22][23]. The unique feature of the croconic acid crystal is that the π-electron system in each molecule, which is the optically active center of this material, interacts with π-electron systems of the neighboring molecules through hydrogen bonds.…”
mentioning
confidence: 99%
“…In the complex nonlinear optical materials, it is important to distinguish a functional building unit responsible for SHG or equivalently an optically active center and clarify its nature [21][22][23]. The unique feature of the croconic acid crystal is that the π-electron system in each molecule, which is the optically active center of this material, interacts with π-electron systems of the neighboring molecules through hydrogen bonds.…”
mentioning
confidence: 99%
“…We will use beta barium borate, β -BaB 2 O 4 , a widely used nonlinear optical crystal, as an example. Using a parent structure ( λ =0) with symmetry 37 , we construct a distortion with R 3 c variants at λ =−1 and λ =+1. This distortion pathway has symmetry.…”
Section: Resultsmentioning
confidence: 99%
“…To date, although various ideas have been put forward on how to design NLO crystals with large SHG effect [8][9][10], the anionic group theory has achieved great success in guiding the design and synthesis of UV and deep-UV NLO. Based on the anionic group theory [11,12], there are two ways to produce large NLO effects: (1) favorable NLO-active structural units are in coparallel alignment in crystal and (2) the density of NLO-active structural units is high in crystal.…”
Section: Introductionmentioning
confidence: 99%