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-BaB2O4, we show how the SHG d-tensor can be formulated from mode effective dij coefficients obtained as a linear combination of symmetry-adapted displacement patterns that transform as irreducible representations of a centrosymmetric parent structure. Since this protocol does not require any constraints on the crystal topology or anionic moieties in the structure, we suggest it constitutes a powerful tool to understand and design new SHG compounds through atomic-structure governing principles. (Figure Presented).
Original language | English (US) |
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Pages (from-to) | 96-100 |
Number of pages | 5 |
Journal | ACS Photonics |
Volume | 1 |
Issue number | 2 |
DOIs | |
State | Published - Feb 19 2014 |
Keywords
- borates
- group theory
- non-linear optics
- second harmonic generation
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Biotechnology
- Atomic and Molecular Physics, and Optics
- Electrical and Electronic Engineering