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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,  Guntram
Max Planck Institute of Microstructure Physics, Max Planck Society;

Zubizarreta,  Xabier
Max Planck Institute of Microstructure Physics, Max Planck Society;

Marmodoro,  Alberto
Max Planck Institute of Microstructure Physics, Max Planck Society;

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Ernst,  Arthur
Max Planck Institute of Microstructure Physics, Max Planck Society;

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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: http://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.