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We develop a method of the ab-initio calculation for the core-level x-rayphotoemission spectroscopy (XPS). By calculating one-electron states in thepresence of core-hole potential, excited states are constructed by distributingelectrons on these one-electron states. The overlap integrals between theexcited states and the ground state are evaluated by using the wavefunctionswith and without the core-hole potential, and finally the XPS spectra areobtained. Implementing the procedure, we obtain the spin-resolved 3s-core XPSspectra in ferromagnetic iron without any adjustable parameters, in goodagreement with the experiment. The spectral shapes are quite different fordifferent spin channels. We explain the behavior in terms of the difference inthe one-electron states screening the core-hole potential.

An ab-initio calculation of the core-level x-ray photoemission spectra -Fe 3s- and 1s-core levels-