Effect of correlation and disorder on the spin-wave spectra of Pd2MnSn, Ni2
MnSn, and Cu2MnAl Hensler alloys: A first-principles study

Fischer, G.; Zubizarreta, X.; Marmodoro, A.; Hoffmann, M.; Buczek, P.; Buczek, N.; Däne, M.; Hergert, W.; Şaşıoğlu, E.; Galanakis, I.; Ernst, A.

doi:10.1103/PhysRevMaterials.4.064405

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Effect of correlation and disorder on the spin-wave spectra of Pd₂MnSn, Ni₂MnSn, and Cu₂MnAl Hensler alloys: A first-principles study

MPS-Authors

Fischer, G.
Max Planck Institute of Microstructure Physics, Max Planck Society;

Zubizarreta, X.
Max Planck Institute of Microstructure Physics, Max Planck Society;

Marmodoro, A.
Max Planck Institute of Microstructure Physics, Max Planck Society;

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Ernst, A.
Max Planck Institute of Microstructure Physics, Max Planck Society;

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https://doi.org/10.1103/PhysRevMaterials.4.064405
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Citation

Fischer, G., Zubizarreta, X., Marmodoro, A., Hoffmann, M., Buczek, P., Buczek, N., et al. (2020). Effect of correlation and disorder on the spin-wave spectra of Pd₂MnSn, Ni₂MnSn, and Cu₂MnAl Hensler alloys: A first-principles study. Physical Review Materials, 4(6): 064405. doi:10.1103/PhysRevMaterials.4.064405.

Cite as: https://hdl.handle.net/21.11116/0000-0008-8357-2

Abstract

Spin waves, also known as magnons, are low-lying collective excitations in magnetic materials, for which it is hard to achieve agreement between first-principles electronic structure calculations and experiments. It has been shown in literature [I. Galanakis and E. Şaşıoğlu, J. Mater. Sci. 47, 7668 (2012)] using as a prototype three full Heusler alloys -Pd₂MnSn, Ni₂MnSn, and Cu₂MnAl- that usual density-functional calculations for perfectly ordered compounds fail by a large margin to reproduce neutron scattering measurements of spin waves. We show for these three compounds that the inclusion of correlation effects in the form of the GGA+U approach and/or substitutional disorder accounted via the coherent potential approximation affects considerably the calculated magnetic properties and their agreement to the experimental data. We expect our results to pave the way for further studies on magnetic materials for which experimental magnonic data exist.