Theoretical Study of X-Ray Photoemission, X-Ray Absorption and Resonant X-Ray Emission Spectroscopy at Mn L_2,3 Edge of Mn Films on Ag

Abstract

Extending a previous study [Phys. Rev. B 68 (2003) 035407], we present calculations for the core-level X-ray photoemission (XPS), X-ray absorption (XAS) and resonant X-ray emission spectra (RXES) at Mn L_2,3 edge in Mn thin films on Ag(001) and related structures, namely an adsorbed Mn monolayer (ML) on Ag(001) [i.e. Mn/Ag(001)], a “buried” one [i.e. Ag/Mn/Ag(001)], an adsorbed bilayer Mn/Mn/Ag(001), a free standing Mn ML, bulk body-centered-tetragonal (bct) Mn, a Mn impurity in Ag, and a single Mn atom on Ag(001). Very good agreement with experiment is obtained in 2p XPS. Using the same parameter values, we could also reproduce the experimental 2p XAS spectra of the Mn/Ag(001) system. The calculated RXES spectra present satellite structures which are very sensitive to the hybridization strength. We have also studied the dependence of the different spectra on the effective Coulomb parameter U_dd. The XAS and RXES spectra show a strong dependence on U_dd, which allows to estimate its value.