论文标题
元素掺杂的CRI3薄膜中的层间铁磁性和绝缘体 - 金属过渡
Interlayer ferromagnetism and insulator-metal transition in element-doped CrI3 thin films
论文作者
论文摘要
二维分层材料中磁性的探索引起了广泛的研究兴趣。对于具有层间反铁磁性的单斜相CRI3,可以找到一种静态而鲁棒的方法来实现固有的层间相互磁磁耦合。在这封信中,我们研究了非磁性元件的电子结构和磁性(例如O,S,SE,N,P,AS和C)通过第一原则计算掺杂的双层和三层CRI3系统。我们的结果表明,O,P,S,AS和SE掺杂的CRI3双层可以实现层间铁磁性。进一步的分析表明,掺杂的几层CRI3中的层间铁磁耦合与局部自旋偏振状态的形成密切相关。这一发现表明,绝缘层间铁磁性可以在高掺杂浓度(大于8.33%)下实现。当掺杂浓度小于8.33%,但大于2.08%时,由于局部自旋偏振状态渗透到几层CRI3中形成连续的网格,因此可能会发生绝缘子 - 金属相变。
The exploration of magnetism in two-dimensional layered materials has attracted extensive research interest. For the monoclinic phase CrI3 with interlayer antiferromagnetism, finding a static and robust way of realizing the intrinsic interlayer ferromagnetic coupling is desirable. In this Letter, we study the electronic structure and magnetic properties of the nonmagnetic element (e.g., O, S, Se, N, P, As and C) doped bi- and triple-layer CrI3 systems via first-principles calculations. Our results demonstrate that O, P, S, As, and Se doped CrI3 bilayer can realize interlayer ferromagnetism. Further analysis shows that the interlayer ferromagnetic coupling in the doped few-layer CrI3 is closely related to the formation of localized spin-polarized state. This finding indicates that insulated interlayer ferromagnetism can be realized at high doping concentration (larger than 8.33%). When the doping concentration is less than 8.33%, but larger than 2.08%, an insulator-metal phase transition can occur since the localized spin-polarized states percolate to form contiguous grids in few-layer CrI3.