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On Molecular Statics Simulation of Ferroelectric Barium Titanate

The present contribution deals with the atomistic modelling of ferroelectric barium titanate. In this context a core‐shell model is implemented in a Molecular Static algorithm. Furthermore, Coulomb forces are simulated by the Wolf summation method in order to allow for a small cut off radius. We discuss the core‐shell model, molecular statics as a finite elements approach and present some numerical results. (© 2013 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim)