论文标题
第一原理的二维Ferromagnet Cri $ _3 $中的原子级缺陷
Atomic-scale defects in the two-dimensional ferromagnet CrI$_3$ from first principles
论文作者
论文摘要
原子上薄磁铁的家族对磁磁性电子学中的许多潜在应用具有巨大的希望，可以说CRI $ _3 $是其最原型的成员。但是，迄今为止，该系统中缺陷的形成仍未得到探索。在这里，我们通过第一原理计算调查了单层CRI $ _3 $中的本地点缺陷。我们考虑了一系列内在杂质，并解决了它们的原子结构，热力学稳定性，扩散和聚集趋势以及局部磁矩。在热力学平衡下，根据化学势条件，发现最稳定的缺陷是CR或I原子空位及其复合物。预计这些缺陷在室温下是相当可移动的，并且表现出强烈的结合趋势。此外，我们的计算表明，缺陷引起的与名义化学计量的偏差在很大程度上会影响局部磁矩，从而表明CRI $ _3 $中的磁性和障碍之间存在明显的相互作用。总体而言，这项工作描绘了从理论角度来看单层CRI $ _3 $中固有点缺陷的全面图片。
The family of atomically thin magnets holds great promise for a number of prospective applications in magneto-optoelectronics, with CrI$_3$ arguably being its most prototypical member. However, the formation of defects in this system remains unexplored to date. Here, we investigate native point defects in monolayer CrI$_3$ by means of first-principles calculations. We consider a large set of intrinsic impurities and address their atomic structure, thermodynamic stability, diffusion and aggregation tendencies as well as local magnetic moments. Under thermodynamic equilibrium, the most stable defects are found to be either Cr or I atomic vacancies along with their complexes, depending on the chemical potential conditions. These defects are predicted to be quite mobile at room temperature and to exhibit a strong tendency to agglomerate. In addition, our calculations indicate that the defect-induced deviation from the nominal stoichiometry largely impacts the local magnetic moments, thereby suggesting a marked interplay between magnetism and disorder in CrI$_3$. Overall, this work portrays a comprehensive picture of intrinsic point defects in monolayer CrI$_3$ from a theoretical perspective.
