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Strain-induced isosymmetric phase transition in BiFeO_3

机译：BiFeO_3中的应变诱导等对称相变

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摘要

We calculate the effect of epitaxial strain on the structure and properties of multiferroic bismuth ferrite, BiFeO_3, using first-principles density-functional theory. We investigate epitaxial strain corresponding to an (001)-orrented substrate and find that, while small strain causes only quantitative changes in behavior from the bulk material, compressive strains of greater than 4% induce an isosymmetric phase transition accompanied by a dramatic change in structure. In striking contrast to the bulk rhombohedral perovskite, the highly strained structure has a c/a ratio of ～1.3 and five-coordinated Fe atoms. We predict a rotation of polarization from [111] (bulk) to nearly [001], accompanied by an increase in magnitude of ～50%, and a suppression of the magnetic ordering temperature. Our calculations indicate critical strain values at which the two phases might be expected to coexist and shed light on recent experimental observation of a morphotropic phase boundary in strained BiFeO_3.
机译：利用第一性原理密度泛函理论，计算了外延应变对多铁铋铁氧体BiFeO_3的结构和性能的影响。我们研究了对应于（001）取向衬底的外延应变，发现虽然小应变仅引起块状材料行为的定量变化，但大于4％的压缩应变会引起等对称相变并伴随结构的急剧变化。与块状菱面体钙钛矿形成鲜明对比的是，高度应变的结构具有约1.3的c / a比和五配位的Fe原子。我们预测极化的旋转将从[111]（体）到接近[001]，伴随着〜50％的幅度增加和磁有序温度的抑制。我们的计算结果表明，在应变BiFeO_3的一个变质相边界的最新实验观察中，可能期望这两个相共存并揭示了临界应变值。

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