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首页> 外文期刊>Journal of Experimental and Theoretical Physics >Calculation of the X-Ray Emission K and L2,3 Bands of Metallic Magnesium and Aluminum with Allowance for Multielectron Effects
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Calculation of the X-Ray Emission K and L2,3 Bands of Metallic Magnesium and Aluminum with Allowance for Multielectron Effects

机译：考虑多电子效应的金属镁和铝的X射线发射K和L2,3能带的计算

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摘要

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 L_(2,3) 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.
机译：提出了一种在考虑多电子效应的情况下计算金属的特征X射线发射带的形状的程序。考虑了通过传导电子动态筛选核心空位的效应和价带中的俄歇效应。使用PAW（投射增强波）方法对晶体进行从头算带计算时，会考虑动态筛选核心空位（称为MND（Mahan-Nozeieres-De Dominics）效应）。通过半经验方法将俄歇效应考虑在内，该方法使用的是价带中能级宽度对能级和费米能级之间的差的二次依赖性近似。所提出的计算程序用于描述金属镁和铝晶体的X射线发射K和L_（2,3）谱带。在所有情况下，计算出的光谱都与费米能级附近和光谱的低能部分的实验谱带非常吻合。

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