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Spintronics pp 97-114 | Cite as

Correlation and Chemical Disorder in Heusler Compounds: A Spectroscopical Study

  • Jürgen Braun
  • Hubert Ebert
  • Ján Minár

Abstract

The first part of this study deals with the effects of local electronic correlations and alloying on the properties of the Heusler compound Co2Mn1−x Fe x Si. The analysis has been performed by means of first-principles band-structure calculations based on the local approximation to spin-density functional theory (LSDA) as well as photoemission calculations within the one-step model of photoemission. Correlation effects are treated using the Dynamical Mean-Field Theory (DMFT) and the LSDA+U approach. The formalism is implemented within the Korringa–Kohn–Rostoker (KKR) Green’s function method. In satisfactory agreement with available experimental data the magnetic and spectroscopic properties of Co2Mn1−x Fe x Si are explained in terms of strong electronic correlations. In addition the correlation effects have been analyzed separately with respect to their static or dynamical origin. To achieve a quantitative description of the electronic structure of Co2Mn1−x Fe x Si both static and dynamic correlations must be treated on equal footing. Furthermore, we report on our investigation of the spin-dependent electronic structure of ordered NiMnSb as well as of the disordered Ni x Mn1−x Sb alloy system. As a first point we studied the magneto-optical Kerr effect in ordered NiMnSb to extract information on the bulk-related electronic structure of this compound. In addition the influence of chemical disorder on the unoccupied electronic density of states was investigated by use of the ab-initio Coherent Potential Approximation method. These results are used for a detailed discussion of spin-resolved Appearance Potential Spectroscopy measurements. Our theoretical approach describes the spectra as the fully relativistic self-convolution of the matrix-element weighted, orbitally resolved density of states. The analysis is completed by one-step photoemission calculations focusing on the surface electronic structure of ordered NiMnSb(001).

Keywords

Fermi Level Spin Polarization Heusler Alloy Spin Asymmetry Heusler Compound 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

Acknowledgements

The authors gratefully acknowledge financial support by the Deutsche Forschungsgemeinschaft DFG (FOR1346) and the BMBF (05K10WMA).

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Copyright information

© Springer Science+Business Media Dordrecht 2013

Authors and Affiliations

  1. 1.Department ChemieLudwig-Maximilians-Universität MünchenMunichGermany

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