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).
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Acknowledgements
The authors gratefully acknowledge financial support by the Deutsche Forschungsgemeinschaft DFG (FOR1346) and the BMBF (05K10WMA).
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Braun, J., Ebert, H., Minár, J. (2013). Correlation and Chemical Disorder in Heusler Compounds: A Spectroscopical Study. In: Felser, C., Fecher, G. (eds) Spintronics. Springer, Dordrecht. https://doi.org/10.1007/978-90-481-3832-6_6
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DOI: https://doi.org/10.1007/978-90-481-3832-6_6
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