Abstract
Quasiparticle spectra of potentially half-metallic CoMnSi and CoFeSi Heusler compounds have been calculated within the one-shot approximation in an all-electron framework without adjustable parameters. For CoFeSi the many-body corrections are crucial: a pseudogap opens and good agreement of the magnetic moment with experiment is obtained. Otherwise, however, the changes with respect to the density-functional-theory starting point are moderate. For both cases we find that photoemission and x-ray absorption spectra are well described by the calculations. By comparison with the density of states, we conclude that the Kohn-Sham eigenvalue spectrum provides a reasonable approximation for the quasiparticle spectrum of the Heusler compounds considered in this work.
- Received 18 October 2012
DOI:https://doi.org/10.1103/PhysRevB.86.245115
©2012 American Physical Society