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首页> 外文期刊>IUCrJ >Robust manipulation of magnetism in LaAO3/BaTiO3 (A = Fe, Mn and Cr) superstructures by ferroelectric polarization
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Robust manipulation of magnetism in LaAO3/BaTiO3 (A = Fe, Mn and Cr) superstructures by ferroelectric polarization

机译：铁电极化对LaAO3 / BaTiO3（A = Fe，Mn和Cr）上层结构中磁性的鲁棒控制

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Robust control of magnetism is both fundamentally and practically meaningful and highly desirable, although it remains a big challenge. In this work, perovskite oxide superstructures LaFeO3/BaTiO3 (LFO/BTO), LaMnO3/BaTiO3 (LMO/BTO) and LaCrO3/BaTiO3 (LCO/BTO) (001) are designed to facilitate tuning of magnetism by the electric field from ferroelectric polarization, and are systemically investigated via first-principles calculations. The results show that the magnetic ordering, conductivity and exchange interactions can be controlled simultaneously or individually by the reorientation of the ferroelectric polarization of BTO in these designed superstructures. Self-consistent calculations within the generalized gradient approximation plus on-site Coulomb correction did not produce distinct rotations of oxygen octahedra, but there were obvious changes in bond length between oxygen and the cations. These changes cause tilting of the oxygen octahedra and lead to spin, orbital and bond reconstruction at the interface, which is the structural basis responsible for the manipulation. With the G-type antiferromagnetic (G-AFM) ordering unchanged for both ±P cases, a metal–insulator transition can be observed in the LFO/BTO superstructure, which is controlled by the LFO thin film. The LMO/BTO system has A-type antiferromagnetic (A-AFM) ordering with metallic behavior in the +P case, while it shifts to a half-metallic ferromagnetic ordering when the direction of the polarization is switched. LCO/BTO exhibits C-type antiferromagnetic (C-AFM) and G-AFM orders in the +P and −P cases, respectively. The three purpose-designed superstructures with robust intrinsic magnetoelectric coupling are a particularly interesting model system that can provide guidance for the development of this field for future applications.
机译：尽管仍然是一个巨大的挑战，但对磁的鲁棒控制从根本上和实践上都是有意义的，也是非常可取的。在这项工作中，钙钛矿氧化物的上层结构LaFeO3 / BaTiO3（LFO / BTO），LaMnO3 / BaTiO3（LMO / BTO）和LaCrO3 / BaTiO3（LCO / BTO）（001）的设计旨在促进通过铁电极化产生的电场来调节磁性，并通过第一性原理进行系统地调查。结果表明，在这些设计的上层建筑中，通过BTO的铁电极化的重新定向，可以同时或单独控制磁有序，电导和交换相互作用。在广义梯度近似和现场库仑校正范围内的自洽计算没有产生氧八面体的明显旋转，但是氧与阳离子之间的键长发生了明显变化。这些变化引起八面体氧的倾斜，并导致界面处的自旋，轨道和键重建，这是负责操纵的结构基础。在两种±P情况下，由于G型反铁磁（G-AFM）的顺序不变，因此可以在LFO / BTO上层结构中观察到金属-绝缘体的转变，这是由LFO薄膜控制的。 LMO / BTO系统具有+ P情况下具有金属性能的A型反铁磁（A-AFM）排序，而当切换极化方向时，它将转换为半金属铁磁排序。 LCO / BTO在+ P和-P情况下分别表现出C型反铁磁（C-AFM）和G-AFM级。具有坚固的固有磁电耦合的三个专门设计的上层建筑是一个特别有趣的模型系统，可以为该领域的发展提供指导，以供将来应用。

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