Ab initio x-ray absorption study of Mn K-edge XANES spectra inMn3MC (M = Sn,Zn and Ga) compounds

Abstract

This work reports a theoretical x-ray absorption near-edge structure(XANES) spectroscopy study at the Mn K-edge in severalMn3MC (M = Sn,Zn and Ga) compounds. Comparison of the experimental Mn K-edge XANES spectra andtheoretical computations based on multiple scattering theory shows that standardsingle-channel calculations are not able to reproduce the experimental spectra. Thecomparison between experimental data and ab initio computations indicates the need toinclude the charge transfer and hybridization between the absorbing Mn atom and the twonearest neighbour C atoms.