论文标题
单层CRI $ _3 $中的动力相关性
Dynamical correlations in single-layer CrI$_3$
论文作者
论文摘要
三碘化物是一种本质上磁性的范德华材料,直至单层极限。在这里,我们提供了基于完全电荷的自搭配密度功能理论(DFT)与动力学均值场理论的单层(ML)CRI $ _3 $的有限温度磁性和光谱特性的第一原理描述,并揭示了来自强局部库隆相互作用的局部时刻的形成。我们表明,局部动力相关的存在导致对铁磁有序的CRI $ _3 $的电子结构的修改。与传统的DFT+$ U $计算相反,我们发现ML CRI $ _3 $中的价频段的顶部对少数族裔和多数旋转状态展示了基本不同的轨道特征,这更接近标准的DFT结果。这导致孔掺杂时光导率的强烈自旋极化,可以通过实验验证。
Chromium triiodide is an intrinsically magnetic van der Waals material down to the single-layer limit. Here, we provide a first-principles description of finite-temperature magnetic and spectral properties of monolayer (ML) CrI$_3$ based on fully charge self-consistent density functional theory (DFT) combined with dynamical mean-field theory, revealing a formation of local moments on Cr from strong local Coulomb interactions. We show that the presence of local dynamical correlations leads to a modification of the electronic structure of ferromagnetically ordered CrI$_3$. In contrast to conventional DFT+$U$ calculations, we find that the top of the valence band in ML CrI$_3$ demonstrates essentially different orbital character for minority and majority spin states, which is closer to the standard DFT results. This leads to a strong spin polarization of the optical conductivity upon hole doping, which could be verified experimentally.