Spin accumulation from non-equilibrium first principles methods

Alexander Fabian*, Michael Czerner, Christian Heiliger, Hugo Rossignol, Ming-Hung Wu, Martin Gradhand

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)peer-review

1 Citation (Scopus)
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For the technologically relevant spin Hall effect most theoretical approaches rely on the evaluation of the spin-conductivity tensor. In contrast, for most experimental configurations the generation of spin accumulation at interfaces and surfaces is the relevant quantity. Here, we directly calculate the accumulation of spins due to the spin Hall effect at the surface of a thin metallic layer, making quantitative predictions for different materials. Two distinct limits are considered, both relying on a fully relativistic Korringa-Kohn-Rostoker density functional theory method. In the semiclassical approach, we use the Boltzmann transport formalism and compare it directly to a fully quantum mechanical non-equilibrium Keldysh formalism. Restricting the calculations to the spin Hall induced, odd in spatial inversion, contribution in the limit of the relaxation time approximation we find good agreement between both methods, where deviations can be attributed to the complexity of Fermi surfaces. Finally, we compare our results to experimental values of the spin accumulation at surfaces as well as the Hall angle and find good agreement for the trend across the considered elements.
Original languageEnglish
Article number054402
Number of pages12
JournalPhysical Review B
Issue number5
Publication statusPublished - 1 Aug 2021

Bibliographical note

Funding Information:
A.F., M.C., and C.H. acknowledge computational resources provided by the HPC Core Facility and the HRZ of the Justus Liebig University Giessen. Furthermore, they would like to thank Marcel Giar and Philipp Risius of HPC-Hessen, funded by the State Ministry of Higher Education, Research and the Arts, for technical support. M.-H.W., H.R., and M.G. carried out their computational work using the computational facilities of the Advanced Computing Research Centre, University of Bristol. M.G. thanks the visiting professorship program of the Centre for Dynamics and Topology at Johannes Gutenberg University Mainz.

Publisher Copyright:
© 2021 American Physical Society.


  • cond-mat.mtrl-sci
  • cond-mat.other


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    Polly E Eccleston (Other), Simon H Atack (Other) & D A G Williams (Manager)

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