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首页> 外文期刊>Physical review >Interfacial enhancement of ferroelectricity in CaTiO_3/BaTiO_3 superlattices
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Interfacial enhancement of ferroelectricity in CaTiO_3/BaTiO_3 superlattices

机译：CaTiO_3 / BaTiO_3超晶格中铁电的界面增强

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摘要

We carry out first-principles calculations for CaTiO_3/BaTiO_3superlattices with epitaxial strain corresponding to growth on a SrTiO_3 substrate, and consider octahedral rotations as well as ferroelectric distortions. The calculations are done as a function of electric displacement field, and both a macroscopic and a local electrostatic analysis are carried out. We find that strong octahedral rotations occur for TiO_6 octahedra sandwiched between CaO layers on both sides, but are strongly suppressed if either neighboring layer is a BaO layer. Due to the resulting enhancement of the ferroelectric instability in these octahedra, we find that overall the ferroelectric instability of the superlattice is enhanced by the interface. Thus, short-period superlattices in this system have a larger ferroelectric polarization than longer-period ones of the same average composition, contrary to the expected trend.
机译：我们对与在SrTiO_3衬底上生长相对应的外延应变的CaTiO_3 / BaTiO_3超晶格进行第一性原理计算，并考虑八面体旋转以及铁电畸变。根据位移场进行计算，并进行宏观和局部静电分析。我们发现，夹在两侧CaO层之间的TiO_6八面体会发生强八面体旋转，但是如果任一相邻层是BaO层，则强烈地抑制了八面体旋转。由于这些八面体中铁电不稳定性的增强，我们发现，整体而言，超晶格的铁电不稳定性被界面增强。因此，与预期趋势相反，该系统中的短周期超晶格具有比相同平均组成的长周期超晶格更大的铁电极化。

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