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Zeitschrift für Kristallographie - Crystalline Materials

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Huppertz, Hubert / Petrícek, Václav / Pöttgen, Rainer / Schmahl, Wolfgang / Tiekink, E. R. T. / Zou, Xiaodong

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Diffuse scattering and local structure modeling in ferroelectrics

Marek Pasciak1 / T. Richard Welberry*

1 Australian National University, Research School of Chemistry, ACT 0200 Canberra, Australien

* Correspondence address: Australian National University, Research School of Chemistry, Canberra 0200, Australien,

Citation Information: Zeitschrift für Kristallographie Crystalline Materials. Volume 226, Issue 2, Pages 113–125, ISSN (Print) 0044-2968, DOI: 10.1524/zkri.2011.1300, November 2010

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The excellent properties of modern ferroelectrics are the result of nanoscale local structure phenomena. Diffuse scattering, sensitive to the atomic correlations, is one of the few techniques that is able to provide detailed information on the local polar order. A review of diffuse scattering studies in ferroelectrics is given with special emphasis on those works where computer simulation techniques are used to analyse the experimental data. The examples comprise some well known materials, such as NaNO2 or BaTiO3, but also modern ferroelectrics: lead-based relaxors, bismuth pyrochlores and BaTiO3 related solid solutions.

Keywords: Diffuse scattering; Atomistic simulation; Ferroelectrics; Relaxors

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