Abstract Magnetic anisotropy energy (MAE) plays a key role for 2D magnetic materials, which have attracted significant attention for their promising applications in spintronic devices. Based on first-principles calculations, we have investigated the influence of surface adsorption on the ferromagnetism and MAE of monolayer CrI3. We find that Li adsorption can dramatically enhance its ferromagnetism, and tune its easy magnetization axis to the in-plane direction from original out-of-plane at certain coverage of Li. The monotonic enhancement of in-plane magnetism in CrI3 as the coverage of Li increases are attributed to electrostatic doping induced by charge transfer between Li atoms and I atoms, as supported by the charge doping simulation. The tunable robust magnetic anisotropy may open new promising applications of CrI3–based materials in spintronic devices.

中文翻译：

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表面吸附增强单层CrI3铁磁性和可调磁各向异性的理论研究

摘要 磁各向异性能 (MAE) 在二维磁性材料中起着关键作用，二维磁性材料因其在自旋电子器件中的应用前景而备受关注。基于第一性原理计算，我们研究了表面吸附对单层 CrI3 的铁磁性和 MAE 的影响。我们发现锂吸附可以显着增强其铁磁性，并在一定的锂覆盖率下将其易磁化轴从原始面外调整到面内方向。正如电荷掺杂模拟所支持的那样，随着 Li 覆盖率的增加，CrI3 中面内磁性的单调增强归因于由 Li 原子和 I 原子之间的电荷转移引起的静电掺杂。