Atomic-level simulation of ferroelectricity in perovskttes

M. Sepliarsky Materials Science Division, Argonne National Laboratory, Argonne IL, 60439, USA; Instituto de Fisica Rosario, CONICET-UNR, Rosario, Argentina

S. R. Phillpot Materials Science Division, Argonne National Laboratory, Argonne IL, 60439, USA

M. G. Stachiotti Instituto de Fisica Rosario, CONICET-UNR, Rosario, Argentina

D. Wolf Materials Science Division, Argonne National Laboratory, Argonne IL, 60439, USA

R. L. Migoni Instituto de Fisica Rosario, CONICET-UNR, Rosario, Argentina

Abstract

It is shown that atomistic simulations can provide detailed atomic-level information on the ferroelectric properties of perovskite materials. Theses capabilities are illustrated by an analysis of the ferroelectric properties of a KTa_0.5Nb_0.5O₃ solid solution and KNbO₃/KTaO₃ superlattices.

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Atomic-level simulation of ferroelectricity in perovskttes

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Atomic-level simulation of ferroelectricity in perovskttes

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