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materialscloud:2023.154
Published October 13, 2023 | Version v1
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DFT calculations of the electronic structure of CoPt in L1₁ and A1 structures

Creators

  • 1. Department of Applied Physics and Physico-Informatics, Keio University, Yokohama 223-8522, Japan
  • 2. State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan, 430070, Hubei, PR China
  • 3. Keio Institute of Pure and Applied Science, Keio University, Yokohama 223-8522, Japan
  • 4. Institute of Theoretical Physics and Astrophysics, University of Würzburg, D-97074, Germany
  • 5. Peter Grünberg Institut and Institute for Advanced Simulation (PGI-1/IAS-1), Forschungszentrum Jülich and JARA, D-52425 Jülich
  • 6. Department of Materials Science and Engineering, Tokyo Institute of Technology, Tokyo 152-8552, Japan
  • 7. Institute of Physics, Johannes Gutenberg University Mainz, 55099 Mainz, Germany
  • 8. Center for Spintronics Research Network, Keio University, Yokohama 223-8522, Japan

* Contact person

Description

Spintronics applications for high-density non-volatile memories require simultaneous optimization of the perpendicular magnetic anisotropy (PMA) and current-induced magnetization switching. These properties determine, respectively, the thermal stability of a ferromagnetic memory cell and a low operation power consumption, which are mutually incompatible with the spin transfer torque as the driving force for the switching. Here, we demonstrate a strategy of alloy engineering to overcome this obstacle by using electrically induced orbital currents instead of spin currents. A non-equilibrium orbital density generated in paramagnetic γ-FeMn flows into CoPt coupled to the magnetization through spin-orbit interaction, ultimately creating an orbital torque. Controlling the atomic arrangement of Pt and Co by structural phase transition, we show that the propagation length of the transferred angular momentum can be modified concurrently with the PMA strength. We find a strong correlation to the phase transition-induced changes of d orbitals with mₗ = ±1 and mₗ = ±2 character. The close link of orbital hybridization to the dynamic orbital response and magnetic properties offers new possibilities to realize optimally designed orbitronics memory and logic applications. This dataset contains the DFT calculations for the electronic structure of CoPt in L1₁ and A1 structures that are discussed the corresponding publication.

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References

Preprint (Paper where the data is discussed)
T Gao et al, in preparation (2023)

Software (Source code of the JuKKR code)
The JuKKR developers, JuDFTteam/JuKKR: v3.6 (v3.6), Zenodo. (2022), doi: 10.5281/zenodo.7284739

Software (Source code of the JuKKR code)
The JuKKR developers, JuDFTteam/JuKKR: v3.6 (v3.6), Zenodo. (2022)

Software (Source code for the AiiDA-KKR plugin)
P. Rüßmann, F. Bertoldo, J. Bröder, J. Wasmer, R. Mozumder, J. Chico, and S. Blügel, Zenodo (2021), doi: 10.5281/zenodo.3628251

Journal reference (AiiDA-KKR method paper)
P. Rüßmann, F. Bertoldo, and S. Blügel, The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator. npj Comput Mater 7, 13 (2021), doi: 10.1038/s41524-020-00482-5