Regensburg 2000 – scientific programme

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DF: Dielektrische Festkörper

DF 7: Poster

DF 7.1: Poster

Thursday, March 30, 2000, 09:30–13:00, C

Application of the chemical bond viewpoint in the search for new nonlinear optical crystal materials — •D. Xue, K. Betzler, and H. Hesse — Fachbereich Physik, Universität Osnabrück

Chemical bonding behavior and related bond parameters of a crystal are the important indices that express the interaction among constituent atoms. Therefore, to study constituent chemical bonds of a crystal is one of the fundamental methods to understand its structure-property relationship. In this work, we start from the crystal structure of some typical nonlinear optical (NLO) crystals, quantitatively analyze NLO properties of all constituent chemical bonds and their contributions to the total nonlinearity of the whole crystal. From these results, we can derive some structural information concerning the origins of these NLO behaviours. Conclusions can be drawn on the most important constituent groups, chemical bonds, and the sensitive lattice in the crystal structure that can produce the most important effect on the total nonlinearity of the assigned crystal. This theoretical method allows us to understand NLO properties of a crystal from a microscopic viewpoint, which is very helpful for materials scientists to design and synthesize new type NLO materials, as well as to modify the macroscopic physical properties of crystals according to needs.