论文标题
缺陷工程对钙壶中八面体旋转的动态控制
Dynamic control of octahedral rotation in perovskites by defect engineering
论文作者
论文摘要
$ abo_3 $ perovskites中的工程氧气八面体旋转模式是设计功能材料的强大途径。在这里，我们提出了一种利用点缺陷的策略，该策略会产生局部电偶极子并将其夫妇送入氧气，从而在自由度的旋转程度上直接驱动。这种方法依赖于用较小离子代替$ a $ a网站，它铺平了一种方法，可以将八人体旋转与外部电场进行动态旋转。菱形laalo $ _3 $中常见的抗菌缺陷，$ \ mathrm {al_ {la}} $被作为原型验证该想法的原型，并通过有效的lattice模型来支持该想法，以模拟自由度旋转距离的旋转程度的动力学。我们的仿真提供了控制所提出机制操作的主要参数的见解，并允许定义用于筛选其他系统的准则，该系统可用于调整宿主材料的特性。
Engineering oxygen octahedra rotation patterns in $ABO_3$ 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, $\mathrm{Al_{La}}$ in rhombohedral 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.
