First-principles investigation on tunable electronic properties and magnetism by polarization in PbTiO3/BiFeO3 2D ferroelectric heterostructures†,Journal of Materials Chemistry C

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First-principles investigation on tunable electronic properties and magnetism by polarization in PbTiO3/BiFeO3 2D ferroelectric heterostructures†
Journal of Materials Chemistry C ( IF 5.7 ) Pub Date : 2018-11-23 00:00:00 , DOI: 10.1039/c8tc04987d
Wei Sun _{1,

2,

3,

4,

5} , Wenxuan Wang _{1,

2,

3,

4,

5} , Dong Chen _{1,

2,

3,

4,

5} , Guangbiao Zhang _{1,

2,

3,

4,

5} , Zhenxiang Cheng _{1,

2,

3,

4,

5} , Yuanxu Wang _{1,

2,

3,

4,

5}

Affiliation

Perovskite oxide interfaces have been used recently as platforms for demonstrating rich physical properties that are not possessed by their bulk constituents. In this work, we will not only demonstrate rich physical properties at polar perovskite oxide interfaces, but also the tuning of such properties by switching the polarization in PbTiO₃/tetragonal BiFeO₃ (BFO) two-dimensional ferroelectric heterostructures (HSs). Our first-principles calculations reveal that both magnetism and conductivity can be induced by the discontinuity of the ferroelectric (FE) polarization and the valence states at the interface, and they can also be robustly manipulated by reversing polarization. These properties include the coupling between an interfacial two-dimensional electron gas and magnetism, a transition from half-metal to band insulator or Mott insulator, and the conversion from G-type antiferromagnetic order to local ferromagnetic (FM) ordering, and finally, to the local C-type antiferromagnetic order (C-AFM). Furthermore, by setting different terminations, we can artificially control the local FM ordering that occurs arbitrarily in any one of the polarization directions, and we can even control whether the local FM ordering appears at the interface or at the surface. This novel control can be applied in the fabrication of memory devices for information storage where bits can be written by an electric field (to switch ferroelectric polarization) while reading magnetically. Such a device will drastically reduce energy consumption.

中文翻译：

PbTiO ₃ / BiFeO ₃ 2D铁电异质结构中极化的可调电子性质和磁性的第一性原理†

钙钛矿氧化物界面最近已被用作展示丰富的物理性能的平台，而这些物理性能是它们的主体成分所不具备的。在这项工作中，我们不仅将展示极性钙钛矿氧化物界面的丰富物理性能，而且还将通过切换PbTiO ₃ /四方BiFeO _3中的极化来调整这些性能。（BFO）二维铁电异质结构（HSs）。我们的第一性原理计算表明，铁电（FE）极化的不连续性和界面处的价态都可以诱导磁性和电导率，也可以通过反转极化来稳健地操纵它们。这些特性包括界面二维电子气与磁性之间的耦合，从半金属到带状绝缘子或Mott绝缘子的过渡以及从G型反铁磁有序到局部铁磁（FM）有序的转换，最后是本地C型反铁磁指令（C-AFM）。此外，通过设置不同的终端，我们可以人为地控制在任何一个极化方向上任意发生的本地FM排序，而且我们甚至可以控制本地FM排序是出现在界面还是表面。这种新颖的控制可以应用于信息存储的存储设备的制造中，其中可以在通过磁场读取信息的同时通过电场写入位（以切换铁电极化）。这种设备将大大降低能耗。

更新日期：2018-11-23

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