Calculation of the X-Ray emission K and L2,3 bands of metallic magnesium and aluminum with allowance for multielectron effects

A procedure is proposed to calculate the shape of the characteristic X-ray emission bands of metals with allowance for multielectron effects. The effects of the dynamic screening of a core vacancy by conduction electrons and the Auger effect in the valence band are taken into account. The dynamic screening of a core vacancy, which is known to be called the MND (Mahan-Nozeieres-De Dominics) effect, is taken into account by an ab initio band calculation of crystals using the PAW (projected augmented waves) method. The Auger effect is taken into account by a semiempirical method using the approximation of a quadratic dependence of the level width in the valence band on the difference between the level energy and the Fermi energy. The proposed calculation procedure is used to describe the X-ray emission K and L2,3 bands of metallic magnesium and aluminum crystals. The calculated spectra agree well with the experimental bands both near the Fermi level and in the low-energy part of the spectra in all cases.