Magnetic Compton profiles of Fe and Ni corrected by dynamical electron correlations

D. Benea, J. Minár, L. Chioncel, S. Mankovsky, and H. Ebert
Phys. Rev. B 85, 085109 – Published 13 February 2012

Abstract

Magnetic Compton profiles (MCPs) of Ni and Fe along the [111] direction have been calculated using a combined density functional and many-body theory approach. At the level of the local spin density approximation, the theoretical MCPs do not describe correctly the experimental results around the zero momentum transfer. In this work, we demonstrate that inclusion of electronic correlations as captured by dynamical mean-field theory (DMFT) improves significantly the agreement between the theoretical and the experimental MCPs. In particular, an energy decomposition of Ni MCPs gives an indication of spin polarization and the intrinsic nature of the Ni 6 eV satellite, a genuine many-body feature.

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  • Received 21 October 2011

DOI:https://doi.org/10.1103/PhysRevB.85.085109

©2012 American Physical Society

Authors & Affiliations

D. Benea1, J. Minár2, L. Chioncel3,4, S. Mankovsky2, and H. Ebert2

  • 1Faculty of Physics, Babes-Bolyai University, Kogalniceanu Str. 1, Ro-400084 Cluj-Napoca, Romania
  • 2Chemistry Department, University Munich, Butenandstrasse 5-13, D-81377 München, Germany
  • 3Augsburg Center for Innovative Technologies, University of Augsburg, D-86135 Augsburg, Germany
  • 4Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg, D-86135 Augsburg, Germany

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Vol. 85, Iss. 8 — 15 February 2012

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