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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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書目詳細資料
Main Authors: Zhang, Qingsong, Cagin, Tahir, Goddard, William A.
格式: Artigo
語言:Inglês
出版: National Academy of Sciences 2006
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在線閱讀: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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