Theoretical study of x-ray photoemission, x-ray absorption and resonant x-ray emission spectroscopy of Mn films on Ag

Abstract

We report a theoretical study of core-level x-ray photoemission (XPS), x-ray absorption (XAS) and resonant x-ray emission spectra (RXES) at Mn L2,3 edge in Mn thin films on Ag(001). By combining band structure, atomic multiplet and impurity Anderson model calculation, we construct a realistic impurity model that includes full intra-atomic multiplet interaction and inter-atomic coupling to the Mn-3d and Ag-4d bands. The model is applied to various Mn/Ag thin films and related structures. The different systems were modeled by varying only one parameter, the hybridization strength. Good agreement with experiment is obtained. The main conclusion from the impurity model calculations is that the satellite structure observed in the thin films is due to final state charge transfer process, mainly from the Mn-3d states of the neighboring atom. Moreover we predict that the RXES spectra have a satellite structure which is highly sensitive to the local atomic structure around the Mn atoms through its strong dependence on the hybridization of the Mn-3d orbitals.