Ab initio calculations of Auger electron kinetic energies: Breadth and depth

Abstract

Ab initio theoretical calculations for Auger electron kinetic energies are presented for twenty prominent Auger peaks for the 3d transition metals (21≤Z≤30). These are the twenty Auger peaks listed for these elemental solids in the National Institute of Standards and Technology (NIST) X-ray photoelectron spectroscopy database. Adding to these values, over one hundred Auger electron kinetic eigenenergies are calculated for titanium. Many of these transition lines are not established in current literature due to their relatively small yields and overlapping widths. These data can be of importance for determination of previously unaccounted Auger electron peaks with titanium and will be useful for X-ray fluorescence studies into the radiative Auger effect. The consistency between our values and the empirical data is an improvement compared with previous binding energy approaches and the methodology is convergent. The methods presented can be extended to other elements for future investigations of Auger electron kinetic energies which is particularly useful where current experimental values do not exist. Furthermore, these calculations provide evidence in the success of multiconfigurational Dirac–Hartree–Fock approaches in complex quantum mechanics.