二维 MnOX (X = Cl, Br) 单分子层的第一性原理预测：具有磁弹性耦合的半金属多铁性,Nanoscale

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二维 MnOX (X = Cl, Br) 单分子层的第一性原理预测：具有磁弹性耦合的半金属多铁性
Nanoscale ( IF 5.8 ) Pub Date : 2023-01-30 , DOI: 10.1039/d2nr05764f
Yulin Feng ₁ , Zilong Wang ₁ , Na Liu ₁ , Qing Yang ₂

Affiliation

近年来，二维 (2D) 多铁性材料因其在非易失性存储器和磁传感器等纳米电子器件中的潜在应用而受到广泛关注。然而，具有本征铁磁性和铁弹性的二维多铁性材料非常罕见，而且它们中的大多数都具有较低的居里温度。在此，通过进行第一性原理计算，我们系统地研究了 MnOX (X = Cl, Br) 单层的电子结构和磁性。我们证明了 MnOX 单层是本征半金属多铁性材料，同时具有铁磁性和铁弹性。基于海森堡模型的蒙特卡罗模拟评估的居里温度对于 MnOCl 约为 220 K，对于 MnOBr 约为 210 K，通过 3% 的拉伸应变可以进一步提高到 235 K 和 230 K。此外，它们的基态沿晶界表现出约 0.59 meV 的显着大磁各向异性能量。MnOCl 的z轴和每个晶胞的 MnOBr沿y轴的 0.62 meV。由于强大的磁弹性耦合，MnOBr 单层的面内磁易轴可以通过铁弹性开关进行调制。这些发现强调 MnOX 单层（具有 100% 自旋极化率和高居里温度）是下一代多功能纳米器件的良好候选者。

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First-principles prediction of two-dimensional MnOX (X = Cl, Br) monolayers: the half-metallic multiferroics with magnetoelastic coupling

Two-dimensional (2D) multiferroics have attracted extensive attention in recent years due to their potential applications in nano-electrical devices such as nonvolatile memory and magnetic sensors. However, 2D multiferroic materials with intrinsic ferromagnetism and ferroelasticity are very rare and most of them have low Curie temperatures. Herein, by performing the first-principles calculations, we systematically investigated the electronic structure and the magnetic properties of the MnOX (X = Cl, Br) monolayers. We demonstrated that the MnOX monolayers were intrinsic half-metallic multiferroics with the coexistence of ferromagnetism and ferroelasticity. The Curie temperatures evaluated from Monte Carlo simulations based on the Heisenberg model were about 220 K for MnOCl and 210 K for MnOBr, which could be further enhanced to 235 K and 230 K by 3% tensile strain. Moreover, their ground states exhibited significant big magnetic anisotropy energies of about 0.59 meV along the z-axis for MnOCl and 0.62 meV along the y-axis for MnOBr per unit cell. The in-plane magnetic easy axis of the MnOBr monolayer can be modulated by the ferroelastic switching due to the robust magnetoelastic coupling. These findings highlight that the MnOX monolayers (with 100% spin polarizability and high Curie temperature) are good candidates for next-generation multifunctional nanodevices.

更新日期：2023-01-30

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