V. A. Fock Institute of Physics, Saint-Petersburg State University, Ulyanovskaya 1, 198504 Saint-Petersburg, Russia.
Phys Chem Chem Phys. 2013 May 14;15(18):6749-56. doi: 10.1039/c3cp44304c. Epub 2013 Apr 3.
In this work the influence of many-electron effects on the shape of characteristic X-ray emission bands of the simple metals Mg and Al is examined by means of ab initio calculations and semi-empirical models. These approaches are also used for the analysis of C K-emission and absorption spectra of graphene. Both the dynamical screening of the core vacancy and the Auger-effect in the valence band (VB) have been taken into account. Dynamical screening of the core vacancy by valence electrons (the so-called MND effect) is considered ab initio in the framework of density functional theory. The Auger effect in the VB was taken into account within a semi-empirical method, approximating the quadratic dependence of the VB hole level width on the difference between the level energy and the Fermi energy. All theoretical spectra are in very good agreement with available experimental data.
在这项工作中，通过从头算和半经验模型研究了多电子效应对简单金属 Mg 和 Al 的特征 X 射线发射带形状的影响。这些方法也用于分析石墨烯的 C K 发射和吸收光谱。核心空位的动态屏蔽和价带 (VB) 中的俄歇效应都已被考虑在内。价电子对核心空位的动态屏蔽（所谓的 MND 效应）在密度泛函理论的框架内进行从头计算。VB 中的俄歇效应在半经验方法中被考虑，该方法近似 VB 空能级宽度与能级能量和费米能级之间的差值的二次关系。所有理论谱与现有的实验数据非常吻合。
