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The ferroelectric and cubic phases in BaTiO(3) ferroelectrics are also antiferroelectric

Using quantum mechanics (QM, Density Functional Theory) we show that all four phases of barium titanate (BaTiO(3)) have local Ti distortions toward 〈111〉 (an octahedral face). The stable rhombohedral phase has all distortions in phase (ferroelectric, FE), whereas higher temperature phases have antif...

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Detalhes bibliográficos
Main Authors: Zhang, Qingsong, Cagin, Tahir, Goddard, William A.
Formato: Artigo
Idioma:Inglês
Publicado em: National Academy of Sciences 2006
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC1595414/
https://ncbi.nlm.nih.gov/pubmed/17001003
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0606612103
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