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Proximity Effects in 2D VSe2 Magnets via Interface Coupling with a BiFeO3(0001) Ferromagnetic Surface
The Journal of Physical Chemistry C ( IF 3.7 ) Pub Date : 2022-06-23 , DOI: 10.1021/acs.jpcc.2c02932
Jian-Qing Dai 1 , Yu-Zhu Liu 1 , Jin Yuan 1
Affiliation  

In 2D van der Waals magnets, controlling the magnetism and magnetic properties by an external electric field is a major challenge for future magnetoelectric applications. Here, by performing detailed first-principles calculations, we demonstrate that combining magnetic proximity with ferroelectric field effect is an extraordinary approach to realize the nonvolatile control of electronic and magnetic properties in 2D van der Waals magnetic materials. When integrating monolayer VSe2 with a unique BiFeO3(0001) ferromagnetic (FM) surface, which is terminated with a -Bi-O3-Fe layer and thermodynamically stable under certain chemical conditions, we reveal that the FM Curie temperature of 1T-VSe2 is remarkably enhanced with respect to its free-standing form, while both 1T- and 2H-VSe2 overlayers show half-metallic electronic structures in the VSe2/BiFeO3(0001) hybrid system. We further reveal that, upon reversing the ferroelectric polarization of the BiFeO3(0001) substrate, the monolayer VSe2 will undergo a magnetic phase transition from FM to antiferromagnetic order, which displays significant dependence on the interface alignment of magnetic moments between V atoms and the outmost Fe of the BiFeO3(0001) surface due to their spin-contrast 3d interface orbital hybridization. These findings offer powerful insights and an intriguing method to efficiently control electronic and magnetic properties in 2D van der Waals magnets.

中文翻译:

通过与 BiFeO3(0001) 铁磁表面的界面耦合在二维 VSe2 磁体中产生邻近效应

在二维范德华磁体中,通过外部电场控制磁性和磁性是未来磁电应用的主要挑战。在这里,通过执行详细的第一性原理计算,我们证明了将磁邻近性与铁电场效应相结合是实现二维范德华磁性材料中电子和磁性的非易失性控制的一种非凡方法。当将单层 VSe 2与独特的 BiFeO 3 (0001) 铁磁 (FM) 表面集成时,该表面以 -Bi-O 3 -Fe 层终止并在某些化学条件下热力学稳定,我们发现 FM 居里温度为 1 T -VSe 2相对于其独立形式显着增强,而 1 T - 和 2 H -VSe 2覆盖层在 VSe 2 /BiFeO 3 (0001) 混合系统中均显示出半金属电子结构。我们进一步揭示,在反转 BiFeO 3 (0001) 衬底的铁电极化后,单层 VSe 2将经历从 FM 到反铁磁顺序的磁相变,这显示出对 V 原子之间磁矩的界面排列的显着依赖性和BiFeO 3中最外层的 Fe(0001) 表面由于它们的自旋对比 3d 界面轨道杂交。这些发现为有效控制二维范德华磁体的电子和磁性特性提供了强有力的见解和有趣的方法。
更新日期:2022-06-23
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