Theoretical Study of X-Ray Photoemission, X-Ray Absorption and Resonant X-Ray Emission Spectroscopy at MnL2,3Edge 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 2 p XPS. Using the same parameter values, we could also reproduce the experimental 2 p 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 d d . The XAS and RXES spectra show a strong dependence on U d d , which allows to estimate its value.