Many-body effects in x-ray absorption and magnetic circular dichroism spectra within the LSDA+DMFT framework

O. Šipr, J. Minár, A. Scherz, H. Wende, and H. Ebert
Phys. Rev. B 84, 115102 – Published 8 September 2011

Abstract

The theoretical description of photoemission spectra of transition metals was greatly improved recently by accounting for the correlations between the d electrons within the local spin-density approximation (LSDA) plus dynamical mean-field theory (DMFT). We assess the improvement of the LSDA+DMFT over the plain LSDA in x-ray absorption spectroscopy, which—unlike the photoemission spectroscopy—is probing unocccupied electronic states. By investigating the L2,3 edge x-ray absorption near-edge structure (XANES) and x-ray magnetic circular dichroism (XMCD) of Fe, Co, and Ni, we find that the LSDA+DMFT improves the LSDA results, in particular concerning the asymmetry of the L3 white line. Differences with respect to the experiment, nevertheless, remain—particularly concerning the ratio of the intensities of the L3 and L2 peaks. The changes in the XMCD peak intensities invoked by the use of the LSDA+DMFT are a consequence of the improved description of the orbital polarization and are consistent with the XMCD sum rules. Accounting for the core hole within the final-state approximation does not generally improve the results. This indicates that to get more accurate L2,3 edge XANES and XMCD spectra, one has to treat the core hole beyond the final-state approximation.

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  • Received 17 May 2011

DOI:https://doi.org/10.1103/PhysRevB.84.115102

©2011 American Physical Society

Authors & Affiliations

O. Šipr1,*, J. Minár2, A. Scherz3, H. Wende4, and H. Ebert2,†

  • 1Institute of Physics of the AS CR v. v. i., Cukrovarnická 10, CZ-162 53 Prague, Czech Republic
  • 2Universität München, Department Chemie, Butenandtstr. 5-13 E, D-81377 München, Germany
  • 3Stanford Institute for Material and Energy Science, SLAC National Accelerator Laboratory, Menlo Park, California, USA
  • 4Universität Duisburg-Essen, Fakultät für Physik and Center for Nanointegration Duisburg-Essen (CeNIDE), Lotharstr. 1, DE-47048 Duisburg, Germany

  • *sipr@fzu.cz; http://www.fzu.cz/∼sipr
  • hubert.ebert@cup.uni-muenchen.de; http://ebert.cup.uni-muenchen.de.

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Issue

Vol. 84, Iss. 11 — 15 September 2011

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