Zhao Yuanyuan, Liu Hongsheng, Gao Junfeng, Zhao Jijun
Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian 116024, China.
Phys Chem Chem Phys. 2021 Nov 17;23(44):25291-25297. doi: 10.1039/d1cp03789g.
Two-dimensional (2D) magnets show promising applications in spintronic devices and appeal increasing attention. CrI, a counterpart of CrI, is a magnetic van der Waals crystal. However, the structure of CrI at the monolayer limit is not well studied. Here, based on the density functional theory, we revealed the relationship between different phases of CrI monolayer and proposed a novel and stable chain structure. The one-dimensional (1D) CrI chain is a ferromagnetic semiconductor with robust electronic properties against twisting and tensile strain. Interestingly, the CrI chain exhibits superelasticity with a failure strain as large as 39%. In addition, both the magnetic moments on Cr atoms and the exchange energy increase with an increase in the tensile strain. Our results push magnetic ordering from 2D to 1D, which shows possible application prospects in magnetoelectric and spintronic devices.
二维（2D）磁体在自旋电子器件中展现出了广阔的应用前景，并引起了越来越多的关注。CrI₃作为CrI的同类物，是一种磁性范德华晶体。然而，单层极限下CrI₃的结构尚未得到充分研究。在此，基于密度泛函理论，我们揭示了CrI₃单层不同相之间的关系，并提出了一种新颖且稳定的链状结构。一维（1D）CrI₃链是一种具有抗扭转和拉伸应变的稳健电子特性的铁磁半导体。有趣的是，CrI₃链表现出高达39%的失效应变的超弹性。此外，Cr原子上的磁矩和交换能都随着拉伸应变的增加而增加。我们的结果将磁有序从二维推进到一维，这在磁电和自旋电子器件中显示出了可能的应用前景。
