Papers › Theory of x-ray absorption spectroscopy for ferrites
Theory of x-ray absorption spectroscopy for ferrites
Felix Sorgenfrei, Mébarek Alouani, Johan Schött, H. Johan M. Jönsson, Olle Eriksson, Patrik Thunström
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The theoretical calculation of the interaction of electromagnetic radiation with matter remains a challenging problem for contemporary ab initio electronic structure methods, in particular for x-ray spectroscopies. This is not only due to the strong interaction between the core-hole and the photo-excited electron, but also due to the elusive multiplet effects that arise from the Coulomb interaction among the valence electrons. In this work we report a method based on density-functional theory in conjunction with multiplet ligand-field theory to investigate various core-level spectroscopies, in particular x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD). The developed computational scheme is applied to the L_(2,3) XAS edges of magnetite (Fe₃O₄) as well as cobalt ferrite (CoFe₂O₄) and nickel ferrite (NiFe₂O₄) and the corresponding XMCD spectra. The results are in overall good agreement with experimental observations, both regarding the XAS L₂/L₃ branching ratio, the peak positions as well as the relative intensities. The agreement between theory and experiment is equally good for XAS and the XMCD spectra, for all studied systems. The results are analyzed in terms of e_g and t_(2g) orbitals contributions and the importance of optimizing the Slater parameters. The analysis also highlights the strong effect of the 2p-3d interaction in x-ray spectroscopy.
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