论文标题
相关范德华的厚度依赖性和相关的van der waals antiferromagnet nips $ _3 $薄膜的厚度依赖性
Thickness dependence of electronic structure and optical properties of a correlated van der Waals antiferromagnet NiPS$_3$ thin film
论文作者
论文摘要
我们研究了nips $ _3 $薄膜的电子，磁性和光学性能的厚度依赖性，$ _3 $薄膜，一种抗磁性电荷转移绝缘子。利用最先进的高级密度功能，我们发现抗磁性ZIG-ZAG序列，带隙和介电张量中的主要峰都与相应的实验值一致。变薄后，曲折的抗铁磁性顺序几乎随着竞争性的néel秩序而变化，这与由于强烈的磁波动而被拉曼光谱观察到的抑制远程序列。此外，由于通过$ t_n $高于$ t_n $的光谱椭圆测量值观察到的电子带隙的鲁棒性，我们建议频带隙的持久性是由强电子相关性驱动的。还讨论了电子色散，有效质量和厚度的Kerr角的其他系统变化。最后，发现一个应用的外部电场可抑制频带间隙高达13％，直到以$ 0.7 $ eV/Å的临界场值促进绝缘体 - 金属跃迁。
We study the thickness dependence of the electronic, magnetic, and optical properties of a NiPS$_3$ thin film, an antiferromagnetic charge-transfer insulator. Utilizing state-of-the-art advanced density functionals, we find the antiferromagnetic Zig-Zag order, the band gap, and the main peaks in the dielectric tensor are all in good agreement with the corresponding experimental values. Upon thinning, the Zig-Zag antiferromagnetic order becomes virtually degenerate with a competing Néel order, consistent with the suppression of long-range order observed by Raman spectroscopy due to strong magnetic fluctuations. Additionally, due to the robustness of the electronic band gap observed by spectroscopic ellipsometry measurements above $T_N$, we suggest that the persistence of the band gap is driven by strong electronic correlations. Other systematic changes in electronic dispersion, effective mass, and Kerr angle with thickness are also discussed. Finally, an applied external electric field is found to suppress the band gap by up to 13%, until precipitating an insulator-metal transition at a critical field value of $0.7$ eV/Å.
