论文标题
非本地性在磁性2D范德华材料的交换相关性中的作用
Role of non-locality in exchange-correlation for magnetic 2D van der Waals materials
论文作者
论文摘要
为了获得铁磁二维范德华材料的准确独立粒子描述，我们将Quasiparticle自洽的$ GW $（QSGW）方法应用于VI $ _3 $，CRI $ _3 $，CRGETE $ _3 $，以及Fe $ _3 $ Gete $ _2 $ _2 $ _2 $。 QSGW提供了对单粒子哈密顿量中非本地交换相关项的描述。非局部术语不仅重要，不仅是密度功能理论（DFT）+$ u $的$ U $，而且对于分化半导体的占领和无人居状态也很重要。我们显示了模仿QSGW的DFT+$ u $的局限性。
To obtain accurate independent-particle descriptions for ferromagnetic two-dimensional van der Waals materials, we apply the quasiparticle self-consistent $GW$ (QSGW) method to VI$_3$, CrI$_3$, CrGeTe$_3$, and Fe$_3$GeTe$_2$. QSGW provides a description of the nonlocal exchange-correlation term in the one-particle Hamiltonian. The nonlocal term is important not only as the $U$ of density functional theory (DFT)+$U$ but also for differentiating occupied and unoccupied states in semiconductors. We show the limitations of DFT+$U$ in mimicking QSGW.
