Insights into the electronic structure of Co2FeSi from x-ray magnetic linear dichroism

Markus Meinert, Jan-Michael Schmalhorst, Manuel Glas, Günter Reiss, Elke Arenholz, Tim Böhnert, and Kornelius Nielsch
Phys. Rev. B 86, 054420 – Published 14 August 2012

Abstract

Experimental evidence both for and against a half-metallic ground state of the Heusler compound Co2FeSi has been published. Density-functional-theory-based calculations suggest a non-half-metallic ground state. It has been argued that on-site Coulomb interaction of the d electrons has to be taken into account via the LDA+U method, which predicts a half-metallic ground state for U2.5,,4.5 eV. X-ray magnetic linear dichroism (XMLD) can be used as a tool to assess the appropriateness of the LDA+U approach: The calculated spectra within the LDA+U or GGA+U schemes are different from those within the LDA or GGA. Due to its ability to separate different orbital symmetries, XMLD allows us to distinguish between different models of the electronic structure of Co2FeSi. In this article we discuss experimental XMLD spectra and compare them with detailed first-principles calculations. Our findings give evidence for the inadequacy of the LDA+U or GGA+U band structures, whereas constrained calculations with the GGA and a fixed spin moment of 6 μB give better overall agreement between experiment and theory.

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  • Received 31 January 2012

DOI:https://doi.org/10.1103/PhysRevB.86.054420

©2012 American Physical Society

Authors & Affiliations

Markus Meinert1,*, Jan-Michael Schmalhorst1, Manuel Glas1, Günter Reiss1, Elke Arenholz2, Tim Böhnert3, and Kornelius Nielsch3

  • 1Thin Films and Physics of Nanostructures, Department of Physics, Bielefeld University, D-33501 Bielefeld, Germany
  • 2Advanced Light Source, Lawrence Berkeley National Laboratory, California 94720, USA
  • 3Institute of Applied Physics, University of Hamburg, Jungiusstrasse 11, D-20355 Hamburg, Germany

  • *meinert@physik.uni-bielefeld.de

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Issue

Vol. 86, Iss. 5 — 1 August 2012

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