论文标题
X射线光谱中的磁性范德华材料Fe $ _3 $ gete $ _2 $，cri $ _3 $和crgete $ _3 $：第一原理研究
X-ray spectra in magnetic van der Waals materials Fe$_3$GeTe$_2$, CrI$_3$, and CrGeTe$_3$: a first-principles study
论文作者
论文摘要
使用密度函数理论（DFT）方法，我们计算了X射线吸收光谱（XAS）和X射线圆形二色性（XMCD）散装和薄膜的Fe $ _3 $ _3 $ Gete $ _2 $，CRI $ _3 $，以及Crget $ _3 $。 DFT+$ u $方法用于更好地处理3 $ d $过渡金属电子的相关效果。我们讨论状态密度，径向矩阵元件和相应光谱之间的关系。通过将计算出的光谱与先前测量的光谱进行比较，我们讨论了DFT+$ u $方法的可靠性来描述这些材料的电子结构，并确定相应的最佳$ u $和$ j $参数。
Using density functional theory (DFT) methods, we have calculated X-ray absorption spectroscopy (XAS) and X-ray circular dichroism (XMCD) spectra in bulk and thin films of Fe$_3$GeTe$_2$, CrI$_3$, and CrGeTe$_3$. DFT+$U$ methods are employed for better handling of correlation effects of 3$d$ electrons of transition metals. We discuss relations between the density of states, radial matrix elements, and the corresponding spectra. By comparing the calculated spectra with previously measured spectra, we discuss the reliability of DFT+$U$ methods to describe the electronic structures of these materials and determine the corresponding optimal $U$ and $J$ parameters.
