单层到三层 CrI3 的系统研究：电子结构和磁性的堆叠顺序依赖性,The Journal of Physical Chemistry C

当前位置： X-MOL 学术 › J. Phys. Chem. C › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

单层到三层 CrI3 的系统研究：电子结构和磁性的堆叠顺序依赖性
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2021-08-13 , DOI: 10.1021/acs.jpcc.1c04311
Duo Wang ₁ , Biplab Sanyal ₁

Affiliation

近年来，二维磁性材料由于其独特的磁性而引起了广泛的关注，在范德华堆叠异质结构中可以通过不同的自由度来操纵，其中不同的层间堆叠以不同的方式影响性能利用弱层间相互作用。一个有趣的例子是 CrI ₃，其中层间磁耦合可以由堆叠顺序确定。在这里，我们通过使用密度泛函理论和蒙特卡罗模拟系统地研究了单层、双层和三层 CrI ₃的磁性。不同堆叠顺序和层数对多层CrI _{3 中}磁相互作用的影响进行了批判性分析。我们发现反铁磁层间耦合发生在特定的层间移动中，而层内交换相互作用随着层数的增加而增加。值得注意的是，层间相互作用与层数无关，而磁有序温度随着层数的增加而升高。此外，我们提供了从蒙特卡罗模拟和绝热磁振子光谱获得的居里温度，用于此处考虑的所有堆叠序列。

"点击查看英文标题和摘要"

Systematic Study of Monolayer to Trilayer CrI3: Stacking Sequence Dependence of Electronic Structure and Magnetism

In recent years, two-dimensional magnetic materials have attracted a lot of attention due to their unique magnetic properties, which can be manipulated by various degrees of freedom in a van der Waals stacked heterostructure, where different interlayer stackings affect the properties in different ways by exploiting weak interlayer interactions. An interesting example is CrI₃, where the interlayer magnetic coupling can be determined by the stacking sequence. Here we present a systematic study of the magnetic properties of monolayer, bilayer, and trilayer CrI₃ by using density functional theory and Monte Carlo simulations. The effects of different stacking sequences and the number of layers on the magnetic interaction in multilayer CrI₃ have been critically analyzed. We have found that the antiferromagnetic interlayer coupling occurs with specific interlayer shifting, while intralayer exchange interactions increase with the number of layers. It is noteworthy that interlayer interactions are independent of the number of layers, whereas the magnetic ordering temperature rises with the increasing number of layers. Moreover, we present the Curie temperatures obtained from Monte Carlo simulations and adiabatic magnon spectra for all the stacking sequences considered here.

更新日期：2021-08-26

点击分享查看原文

点击收藏

公开下载

阅读更多本刊新发论文本刊介绍/投稿指南