Role of the exchange and correlation potential into calculating the x-ray absorption spectra of half-metallic alloys: the case of Mn and Cu K-edge XANES in Cu$_2$MnM (M = Al, Sn, In) Heusler alloys

摘要

This work reports a theoretical study of the x-ray absorption near-edgestructure spectra at both the Cu and the Mn K-edge in several Cu$_2$MnM (M= Al,Sn and In) Heusler alloys. Our results show that {\it ab-initio} single-channelmultiple-scattering calculations are able of reproducing the experimentalspectra. Moreover, an extensive discussion is presented concerning the role ofthe final state potential needed to reproduce the experimental data of thesehalf-metallic alloys. In particular, the effects of the cluster-size and of theexchange and correlation potential needed in reproducing all the experimentalXANES features are discussed.