skip to primary navigationskip to content

Atomistic Simulation @ Cambridge

Department of Materials Science & Metallurgy

Studying at Cambridge


Nonlinear Optical Crystals

D. Muñoz Ramo, Z. Lin and P.D. Bristowe

Sponsors: Royal Society

  • Density functional calculations on damage resistant mid-IR nonlinear optical crystals.
  • Joint International Project. Collaborator with the Technical Institute of Physics and Chemistry, Beijing, China

Research Highlight

The role of dipole moment in determining the nonlinear optical behavior of materials: ab initio studies on quaternary molybdenum tellurite crystals

X. Jiang, S. Zhao, Z. Lin, J. Luo, P. D. Bristowe, X. Guan and C. Chen, Journal of Materials Chemistry C, 2. pp. 530-537 (2014)

The linear and nonlinear optical (NLO) properties of a series of quaternary molybdenum tellurite crystals are studied using a first-principles computational approach and an empirical dipole model. The calculated second harmonic generation (SHG) coefficients are consistent with the experimental values and the calculations show that their magnitude is independent of the dipole moment. Using a flexible dipole model based on the concept of bond-valence it is shown that the size of the NLO effects is determined by the compliance with the dipole moment in response to external perturbation rather than the intrinsic dipole moment of the structure. The study revises the common belief that SHG effects depend on the dipole moment inherent to the unperturbed structure and will help guide the search for new NLO crystals including those that are not necessarily polar.

The relationship between the flexibility index and the SHG coefficient for various NLO crystals.