NiI2 层磁操纵的密度泛函理论研究,ACS Applied Electronic Materials

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NiI2 层磁操纵的密度泛函理论研究
ACS Applied Electronic Materials ( IF 4.3 ) Pub Date : 2023-01-26 , DOI: 10.1021/acsaelm.2c01479
Minghao Liu ₁ , Lei Zhang ₂ , Junxian Liu ₁ , Tsz Lok Wan ₁ , Aijun Du ₂ , Yuantong Gu ₁ , Liangzhi Kou ₁

Affiliation

有效操纵磁态对于支撑信息时代的现代数据存储和电子设备至关重要。长期以来，通过电场而不是磁场来控制磁性一直被认为是一项革命性的技术，可以实现更高的能源效率和最终的设备小型化。然而，电场范式面临着波动性、高能源成本和低存储密度等主要挑战。在这项工作中，根据密度泛函理论模拟，我们开发了通过静电掺杂和铁电异质结构的极化场在双层 NiI ₂中实现磁控制的有效方法。_{在双层 NiI 2}中观察到层间反铁磁 (AFM) 到铁磁 (FM) 转变当临界电子掺杂浓度达到 0.625% 时，由于反铁磁和铁磁耦合之间的磁交换竞争。_{由于极化诱导的界面电子转移，当它放置在 Sc 2} CO ₂的铁电基板上时，磁转变的临界浓度可以根据极化方向降低或增加。由于反铁磁到铁磁（AFM-FM）转变，铁电极化的反转由于强界面磁电效应而显着调制电子特性。静电掺杂和极化的磁性和电子操纵为下一代电子学和自旋电子学提供了可行的方法。

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Density Functional Theory Studies on Magnetic Manipulation in NiI2 Layers

Effective manipulation of magnetic states is fundamentally important to modern data storage and electronic devices that underpin the information age. Controlling magnetism via electric fields instead of magnetic fields has long been envisioned as a revolutionary technology to achieve higher energy efficiency and ultimate device miniaturization. The electric field paradigms, however, face major challenges of volatility, high energy cost, and low storage density. In this work, from density functional theory simulations, we developed effective approaches to achieve magnetic control in bilayer NiI₂ via electrostatic doping and polarization field of the ferroelectric heterostructure. The interlayer antiferromagnetic (AFM) to ferromagnetic (FM) transition has been observed in bilayer NiI₂ when the critical electron doping concentration reaches 0.625% due to the magnetic exchange competition between antiferromagnetic and ferromagnetic couplings. The critical concentration of magnetic transition can be reduced or increased depending on the polarization direction when it is placed on the ferroelectric substrate of Sc₂CO₂ as a result of polarization-induced interfacial electron transfer. Owing to the antiferromagnetic-to-ferromagnetic (AFM–FM) transition, the reversal of ferroelectric polarization modulates the electronic properties dramatically due to the strong interfacial magnetoelectric effect. The magnetic and electronic manipulation from electrostatic doping and polarization provides feasible approaches for next-generation electronics and spintronics.

更新日期：2023-01-26

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