Theoretical study on the core level X-ray spectroscopy based on first principles band structure calculation

我们计算了铁磁过渡金属的x射线光发射光谱。用统一的框架解释了谱对元素、核-空穴自旋和激发态核的依赖关系。阐明了卫星结构与电子态之间的关系。我们还建立了手性材料共振散射强度的理论公式，以解释光谱的行为。特别地，澄清了光谱强度和相移的方位角依赖性可以在E1E1过程中得到解释。

We calculated the spectra of the X-ray photoemission spectroscopy in ferromagnetic transition metals. The dependence of the spectra on the elements, the core-hole spin, and the excited core is explained in a unified frame. The relation between the satellite structure and the electronic states is elucidated. We also construct the theoretical formula for the resonant scattering intensity from chiral materials in order to explain the behaviors of the spectra. Particularly, it is clarified that the azimuthal angle dependence of the spectral intensity and the phase shift can be explained within the E1E1 process.