2<i>p</i>x-ray absorption of 3<i>d</i>transition-metal compounds: An atomic multiplet description including the crystal field

Abstract

The metal 2p x-ray-absorption spectra (or ${\mathit{L}}_{2,3}$ edges) of 3d transition-metal compounds are calculated, using atomic multiplet theory with inclusion of the cubic crystal field. A general overview of the effect of the cubic crystal field on the shape of the 3${\mathit{d}}^{\mathit{N}}$ to 2${\mathit{p}}^{5}$3${\mathit{d}}^{\mathit{N}+1}$ excitation spectrum is given for 14 common valencies of 3d transition-metal ions. Comparison to some high-resolution 2p x-ray-absorption spectra shows excellent agreement, which confirms the validity of the approach. Possible refinements of the theory, including lower-symmetry calculations and the inclusion of configuration interaction, are discussed.