Finite size effects on a core-shell model of barium titanate

LGV Goncalves and JP Rino, COMPUTATIONAL MATERIALS SCIENCE, 130, 98-102 (2017).

DOI: 10.1016/j.commatsci.2017.01.004

In this work we study the finite size effects on bulk properties of an atomistic model of ferroelectric barium titanate. The interaction potential is based on the core-shell model, which confers polarizability to ions, and a long range electrostatic potential. Results show that finite size effects are dependent on the property analyzed. Structural and static properties such as elastic constants and spontaneous polarization show minor deviation with chosen system size, while the transition temperatures and the coercive field are largely affected by it. The dielectric susceptibility, a static property commonly reported as being very sensitive to finite size effects, presents no deviations with system size in our study. The computation of the long range electrostatic energy contribution is not related to the finite size effects found in this model. We believe that the appearance of finite size effects for a subset of bulk properties is the strong dependence of the energy barriers in the potential energy landscape with the chosen system size. (C) 2017 Elsevier B.V. All rights reserved.

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