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射线光电子能谱。在统一的框架下解释了光谱与元素、核-空穴自旋和激发核的关系。阐明了卫星结构与电子态的关系。我们还构造了手性材料共振散射强度的理论公式，以解释光谱的行为。特别是，阐明了光谱强度与相移的方位角关系可以在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.