Final-state screening effect in the 3s photoemission spectra of Mn and Fe insulating compounds.

Abstract

The satellite structures of 3s core-level photoemission spectra of Mn and Fe dihalides and mono-oxides have been studied systematically. We found that exchange splitting between 3s holes and 3d electrons, intrashell electron correlation, and final-state screening (charge-transfer satellite) effects all contribute to their satellite structures. We extended the existing model of 2p core-hole satellite structures for transition-metal compounds [Park et al., Phys. Rev. B 37, 10 867 (1988)] to the case of 3s core holes by including the exchange interaction and the intrashell electron correlation effect. The intrashell electron correlation effect is included by introducing two parameters, the energy separation and the coupling strength between 3s3${\mathit{d}}^{\mathit{n}}$ and 3${\mathit{p}}^{2}$3${\mathit{d}}^{\mathit{n}+1}$ states. With this model, we were able to explain very well the 3s spectra of the Mn and Fe insulating compounds studied here, and which were consistent with their 2p core-level spectra analyses. We observe that the importance of final-state screening effects in the core-level spectra depends on the ligands. As a result, 3s energy splittings for very ionic compounds such as ${\mathrm{MnF}}_{2}$ and ${\mathrm{FeF}}_{2}$ can be well understood by exchange splitting alone, but that 3s splittings in other compounds in general are not directly related to the 3d local magnetic moment of the ground state. We found that the change of 3s splittings in more covalent compounds is mostly determined by the final-state screening due to the different values of 3s-hole--3d-electron Coulomb attraction Q depending upon the spin of the final state, rather than the exchange energy between 3s holes and 3d electrons.