Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 22nd May 2019 from 11:00 AM to 1:00 PM (GMT).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 46, 2014
Previous Article Next Article

Computational design of inorganic nonlinear optical crystals based on a genetic algorithm

Author affiliations

Abstract

Based on the results of density functional theory calculations, a theoretical method to design inorganic nonlinear optical (NLO) crystals for second harmonic generation (SHG) is presented. In this method, a specialized genetic algorithm (GA) is developed to search the stable structures of the inorganic crystal with known compositions and study the noncentrosymmetric stable structures and the second-order nonlinear optical properties by calculating the corresponding SHG coefficients. Unlike normal GA techniques, the main feature of the present method is that the coordination fashions of the building units are introduced to construct the structures of individuals during the GA procedure, which can obviously improve the efficiency and success rate of obtaining the stable structure of the inorganic crystals. As typical examples, two ternary compounds, AgGaS2 and LiAsSe2 crystals are considered, and besides the structures observed experimentally, the geometries and optical performance of other metastable (or more stable) phases have been explored. Our results clearly demonstrate that the present method can provide a feasible way to design and optimize new inorganic NLO crystals.

Graphical abstract: Computational design of inorganic nonlinear optical crystals based on a genetic algorithm

Back to tab navigation

Supplementary files

Publication details

The article was received on 03 Aug 2014, accepted on 30 Sep 2014 and first published on 30 Sep 2014


Article type: Paper
DOI: 10.1039/C4CE01606H
Author version
available:
Download author version (PDF)
CrystEngComm, 2014,16, 10569-10580

  •   Request permissions

    Computational design of inorganic nonlinear optical crystals based on a genetic algorithm

    Z. Fang, J. Lin, R. Liu, P. Liu, Y. Li, X. Huang, K. Ding, L. Ning and Y. Zhang, CrystEngComm, 2014, 16, 10569
    DOI: 10.1039/C4CE01606H

Search articles by author

Spotlight

Advertisements