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Electrically driven octahedral rotations in SrTiO_3 and PbTiO_3

机译:SrTiO_3和PbTiO_3中的电动八面体旋转

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摘要

We investigate the oxygen octahedral rotations that occur in two perovskites, SrTiO_3 and PbTiO_3, as a function of applied three-dimensional electric displacement field, allowing us to map out the phase diagram of rotations in both the paraelectric and ferroelectric regions of the polar response. First-principles calculations at fixed electric displacement field are used to extract parameters of a Landau-Devonshire model that is analyzed to identify the phase boundaries between different rotational states. The calculations reveal a rich phase diagram of rotations versus applied field in both SrTiO_3 and PbTiO_3, although the details are quite different in the two cases.
机译:我们研究了在两个钙钛矿SrTiO_3和PbTiO_3中发生的氧八面体旋转与所施加的三维电位移场的函数关系,从而使我们能够绘制出极性响应的顺电和铁电区域中旋转的相位图。在固定的电位移场上的第一性原理计算用于提取Landau-Devonshire模型的参数,然后对其进行分析以识别不同旋转状态之间的相位边界。这些计算揭示了SrTiO_3和PbTiO_3中旋转相对于外加磁场的丰富相位图,尽管两种情况的细节差异很大。

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