GW study of the half-metallic Heusler compounds Co2MnSi and Co2FeSi

Markus Meinert, Christoph Friedrich, Günter Reiss, and Stefan Blügel
Phys. Rev. B 86, 245115 – Published 14 December 2012

Abstract

Quasiparticle spectra of potentially half-metallic Co2MnSi and Co2FeSi Heusler compounds have been calculated within the one-shot GW approximation in an all-electron framework without adjustable parameters. For Co2FeSi 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 GW 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.

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  • Received 18 October 2012

DOI:https://doi.org/10.1103/PhysRevB.86.245115

©2012 American Physical Society

Authors & Affiliations

Markus Meinert1,*, Christoph Friedrich2, Günter Reiss1, and Stefan Blügel2

  • 1Thin Films and Physics of Nanostructures, Department of Physics, Bielefeld University, D-33501 Bielefeld, Germany
  • 2Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

  • *meinert@physik.uni-bielefeld.de

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Vol. 86, Iss. 24 — 15 December 2012

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