Line Plot from Scientific Research

Calculated partial density of states (pDOS) for Cr, Mn, Fe, Co, and Ni in the CrMnFeCoNi alloy using LDA and LDA + DMFT, shown as yellow and blue solid lines, respectively. Measured energy distribution curves (EDCs) at the XAS L 3 absorption maximum as black solid lines. The self-convolutions of the pDOS (Cini-Sawatzky Theory, CST) are given by dashed lines in corresponding colors. For Fe and Ni, additional pDOS calculations using LDA + DMFT with modified Hubbard U values are shown as green lines. In the pDOS the LDA + DMFT approach introduces satellite features not present in the pure LDA results for all elements. For Cr, the EDCs align well with the pDOS, being valence band like, while Mn shows good overlap between the EDCs and CST maxima. In contrast, Fe, Co, and Ni exhibit increasing distance between EDCs and self-convolution peaks. Lager U values for Fe and Ni shift the satellites towards higher binding energies without significantly altering the overall pDOS.

DOI