论文标题
通过表面功能化工程配体陈述：增强CRI3的铁磁学的新方法
Engineering the ligand states by surface functionalization: A new way to enhance the ferromagnetism of CrI3
论文作者
论文摘要
新发现的2D磁性材料为基本物理和设备应用提供了新的机会。但是，他们的低居里温度（TC）是常见的弱点。在本文中，通过结合磁性汉密尔顿，摇摆功能和第一原则计算，我们会系统地研究由卤素功能化功能化的单层CRI3的磁性。发现磁交换偶联（EX）和磁各向异性（MA）被X（X = F，Cl和Br）原子吸附显着增加，并随X Atom的覆盖率而增加。在超级缩减理论的框架工作中，增强的EX可以归因于Cr d和i p轨道之间的能量差异和增加的强度，这是由于I配体的状态是由X Adatom设计的。此外，X Adatom可能会提供其他铁磁超声汇合通道。最后，发现一侧完全被F原子吸附的CRI3是一种室温铁电磁半导体，带有TC = 650K。我们的结果不仅为通过原子吸附的CRI3的铁磁性增强提供了深刻的了解，还提出了一种提高效能材料的良好方法，还提出了一种提高2D竞争力的良好方法。
The newly discovered 2D magnetic materials provide new opportunities for basic physics and device applications. However, their low Curie temperature (TC) is a common weakness. In this paper, by combining magnetic Hamiltonian, Wannier functions and first-principle calculations, we systematically study the magnetic properties of monolayer CrI3 functionalized by halogen. The magnetic exchange coupling (EX) and magnetic anisotropy (MA) are found to increase significantly by X (X=F, Cl and Br) atom adsorption, and increase along with the coverage of X atom. In the frame work of superexchange theory, the enhanced EX can be ascribed to the reduced energy difference and increased hopping strength between Cr d and I p orbitals, due to the states of I ligand are engineered by X adatom. Besides, the X adatom may provide additional ferromagnetic superexchange channel. Finally, the CrI3 that one side is fully adsorbed by F atoms is found to be a room temperature ferromagnetic semiconductor with TC=650 K. Our results not only give an insightful understanding for the enhancement of ferromagnetism of CrI3 by atom adsorption, but also propose a promising way to improve the ferromagnetism of 2D magnetic materials.
