Theoretical study of resonant x-ray emission spectroscopy of Mn films on Ag

TL;DR

This theoretical study investigates how resonant x-ray emission spectra of Mn on Ag vary with different configurations, revealing their potential as sensitive probes of local Mn environments.

Contribution

The paper provides a detailed theoretical analysis of Mn L2,3 RXES spectra across different Mn/Ag systems, highlighting their sensitivity to local bonding environments.

Findings

RXES spectra depend strongly on excitation energy.

Spectral shape varies with bonding environment of Mn.

RXES can serve as a sensitive probe of Mn local environment.

Abstract

We report a theoretical study on resonant x-ray emission spectra (RXES) in the whole energy region of the Mn $L_{2,3}$ white lines for three prototypical Mn/Ag(001) systems: (i) a Mn impurity in Ag, (ii) an adsorbed Mn monolayer on Ag, and (iii) a thick Mn film. The calculated RXES spectra depend strongly on the excitation energy. At $L_3$ excitation, the spectra of all three systems are dominated by the elastic peak. For excitation energies around $L_2$, and between $L_3$ and $L_2$, however, most of the spectral weight comes from inelastic x-ray scattering. The line shape of these inelastic ``satellite'' structures changes considerably between the three considered Mn/Ag systems, a fact that may be attributed to changes in the bonding nature of the Mn-$d$ orbitals. The system-dependence of the RXES spectrum is thus found to be much stronger than that of the corresponding absorption spectrum. Our results suggest that RXES in the Mn $L_{2,3}$ region may be used as a sensitive probe of the local environment of Mn atoms.