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Proper Ferroelectricity in the Dion–Jacobson Material CsBi2Ti2NbO10: Experiment and Theory
Chemistry of Materials ( IF 7.2 ) Pub Date : 2015-12-01 00:00:00 , DOI: 10.1021/acs.chemmater.5b03564 Emma E. McCabe 1 , Eric Bousquet 2 , Christopher P. J. Stockdale 1 , Charles A. Deacon 1 , T. Thao Tran 3 , P. Shiv Halasyamani 3 , Martin C. Stennett 4 , Neil C. Hyatt 4
Chemistry of Materials ( IF 7.2 ) Pub Date : 2015-12-01 00:00:00 , DOI: 10.1021/acs.chemmater.5b03564 Emma E. McCabe 1 , Eric Bousquet 2 , Christopher P. J. Stockdale 1 , Charles A. Deacon 1 , T. Thao Tran 3 , P. Shiv Halasyamani 3 , Martin C. Stennett 4 , Neil C. Hyatt 4
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A diverse range of materials and properties are exhibited by layered perovskites. We report on the synthesis, characterization, and computational investigation of a new ferroelectric—CsBi2Ti2NbO10—an n = 3 member of the Dion–Jacobson (DJ) family. Structural studies using variable-temperature neutron powder diffraction indicate that a combination of octahedral rotations and polar displacements result in the polar structure. Density functional theory calculations reveal that the wider perovskite blocks in CsBi2Ti2NbO0 stabilize proper ferroelectricity, in contrast to the hybrid-improper ferroelectricity reported for all other DJ phases. Our results raise the possibility of a new class of proper ferroelectric materials analogous to the well-known Aurivillius phases.
中文翻译：
Dion-Jacobson材料CsBi 2 Ti 2 NbO 10中适当的铁电：实验和理论
层状钙钛矿展现出各种各样的材料和性能。我们的合成，表征和新的铁电CSBI的计算调查报告2钛2 NbO的10 -an ñ = 3·迪翁-雅各布森（DJ）家族的成员。使用变温中子粉末衍射的结构研究表明，八面体旋转和极性位移的组合会导致极性结构。密度泛函理论计算表明，CsBi 2 Ti 2 NbO 0中的钙钛矿块更宽与所有其他DJ相报告的混合不当铁电相反，它可以稳定适当的铁电。我们的结果提出了一种类似于众所周知的Aurivillius相的新型合适铁电材料的可能性。
更新日期：2015-12-01
中文翻译：
Dion-Jacobson材料CsBi 2 Ti 2 NbO 10中适当的铁电：实验和理论
层状钙钛矿展现出各种各样的材料和性能。我们的合成，表征和新的铁电CSBI的计算调查报告2钛2 NbO的10 -an ñ = 3·迪翁-雅各布森（DJ）家族的成员。使用变温中子粉末衍射的结构研究表明，八面体旋转和极性位移的组合会导致极性结构。密度泛函理论计算表明，CsBi 2 Ti 2 NbO 0中的钙钛矿块更宽与所有其他DJ相报告的混合不当铁电相反，它可以稳定适当的铁电。我们的结果提出了一种类似于众所周知的Aurivillius相的新型合适铁电材料的可能性。
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