Contributions of Correlated Acentric Atomic Displacements to the Nonlinear Second Harmonic Generation and Response

Antonio Cammarata, James M. Rondinelli*

*Corresponding author for this work

Research output: Contribution to journalArticle

18 Scopus citations

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 languageEnglish (US)
Pages (from-to)96-100
Number of pages5
JournalACS Photonics
Volume1
Issue number2
DOIs
StatePublished - 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

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