The vertically stacked van der Waals (vdW) heterostructures provide a promising platform not only in the band alignment but also constitute a fertile ground for the fundamental science and tremendous practical interest towards different device applications. Beyond most two-dimensional (2D) materials being intrinsically non-magnetic, CrI3 is a novel material with vdW bonded layer dependent magnetism, promising the potential spintronics applications. However, for prominent device applications, heterostructure is commonly fabricated and it is necessary to examine the effect of the interface or contact atoms over the magnetic properties of the heterostructure. And most importantly, the effect of assembly stress on the electronic and magnetic properties remains not clear. In this study, we design a vdW heterostructure from the two-chromium tri-halides called CrI3/Br3Cr2I3 heterostructure, where the Janus of the CrI3 monolayer called Br3Cr2I3 is also an intrinsically 2D magnetic material. Using the state-of-the-art first principles calculations, we uncover the effects of contact atoms as well as external pressure over the electronic and magnetic properties of the CrI3/Br3Cr2I3 heterostructure. It is found that the heterostructure transits from antiferromagnetic (AFM) to ferromagnetic (FM) ground state with pressure larger than certain threshold. We also investigate the magneto-crystalline anisotropy energy (MAE) of the CrI3/Br3Cr2I3 heterostructure. Remarkably, it is found that the MAE is significantly influenced by both the stacking as well as the contact atoms, which is abruptly and inconsistently varying by the contact atoms and external pressure. Further, we also reveal the correlation between MAE and the polar angle. The pressure regulated magnetic properties of the CrI3/Br3Cr2I3 heterostructures as revealed in this study highlight its potential applications for spintronic applications devices.

中文翻译：

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CrI3/Br3Cr2I3 异质结构中的压力驱动磁相变


垂直堆叠的范德华 （vdW） 异质结构不仅在能带对准方面提供了一个有前途的平台，而且还构成了基础科学的沃土，并为不同器件应用提供了巨大的实际兴趣。除了大多数二维 （2D） 材料本质上是非磁性的之外，CrI3 是一种具有 vdW 键合层依赖磁性的新型材料，有望在自旋电子学中应用。然而，对于突出的器件应用，异质结构通常是制造的，并且有必要检查界面或接触原子对异质结构的磁性的影响。最重要的是，组装应力对电子和磁性的影响仍然不清楚。在这项研究中，我们从双铬三卤化物设计了一种称为 CrI3/Br3Cr2I3 异质结构的 vdW 异质结构，其中称为 Br3Cr2I3 的 CrI3 单层的 Janus 也是一种本征的 2D 磁性材料。使用最先进的第一性原理计算，我们揭示了接触原子以及外部压力对 CrI3/Br3Cr2I3 异质结构的电子和磁性的影响。研究发现，异质结构在压力大于一定阈值的情况下从反铁磁 （AFM） 转变为铁磁 （FM） 基态。我们还研究了 CrI3/Br3Cr2I3 异质结构的磁晶各向异性能 （MAE）。值得注意的是，发现 MAE 受到堆叠原子和接触原子的显着影响，而接触原子会突然且不一致地受到接触原子和外部压力的影响。此外，我们还揭示了 MAE 和极角之间的相关性。 本研究揭示的 CrI3/Br3Cr2I3 异质结构的压力调节磁特性突出了其在自旋电子学应用器件中的潜在应用。