Deriving an Empirical Potential for Ferroelectric LiNbO3

1 February 1990

journal article
research article
Published by Taylor & Francis in Molecular Simulation

Vol. 4 (5) , 335-339
https://doi.org/10.1080/08927029008022396

Abstract

We describe the derivation of a potential model for ferroelectric lithium niobate, by means of fitting parameters in the potential to the experimentally determined structure and properties of the material. In doing so we highlight the strengths and limitations of the technique, compared to theoretical methods for calculating the parameters. We also see that it is important to include ionic polarisation directly in the fit, owing to the role of polarisation in stabilising the ferroelectric structure.

Keywords

This publication has 4 references indexed in Scilit:

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