Engineering oxygen octahedra rotation patterns in $AB{\text{O}}_3$ perovskites is a powerful route to design functional materials. Here we propose a strategy that exploits point defects that create local electric dipoles and couple to the oxygen sublattice, enabling direct actuation on the rotational degrees of freedom. This approach, which relies on substituting an $A$ site with a smaller ion, paves a way to couple dynamically octahedra rotations to external electric fields. A common antisite defect, ${\mathrm{Al}}_{\mathrm{La}}$, in rhombohedral ${\mathrm{LaAlO}}_3$ is taken as a prototype to validate the idea, with atomistic density functional theory calculations supported with an effective lattice model to simulate the dynamics of switching of the local rotational degrees of freedom to long distances. Our simulations provide an insight of the main parameters that govern the operation of the proposed mechanism, and allow to define guidelines for screening other systems where this approach could be used for tuning the properties of the host material.

中文翻译：

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缺陷工程对钙钛矿八面体旋转的动态控制

工程氧八面体旋转模式$\mathrm{一个}乙{\text{○}}_3$钙钛矿是设计功能材料的有力途径。在这里，我们提出了一种策略，该策略利用点缺陷产生局部电偶极子并耦合到氧亚晶格，从而能够直接驱动旋转自由度。这种方法，它依赖于替代$\mathrm{一个}$具有较小离子的位点，为将八面体旋转动态耦合到外部电场铺平了道路。常见的反位缺陷，${铝}_{拉}$, 在菱面体${\mathrm{镧铝氧}}_3$以原子密度泛函理论计算为原型来验证这一想法，并以有效的晶格模型来模拟局部旋转自由度切换到长距离的动力学。我们的模拟提供了对控制所提出机制操作的主要参数的洞察，并允许定义筛选其他系统的指南，在这些系统中，这种方法可用于调整主体材料的特性。