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DFT calculations of the electronic structure of CoPt in L1₁ and A1 structures

Tenghua Gao1,2,3, Philipp Rüßmann4,5*, Qianwen Wang6, Hiroki Hayashi1, Dongwook Go5,7, Song Zhang2, Takashi Harumoto2, Rong Tu2, Lianmeng Zhang2, Yuriy Mokrousov7,5, Ji Shi6, Kazuya Ando1,3,8

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

* Corresponding authors emails: philipp.ruessmann@uni-wuerzburg.de
DOI10.24435/materialscloud:m4-b5 [version v2]

Publication date: Jun 20, 2024

How to cite this record

Tenghua Gao, Philipp Rüßmann, Qianwen Wang, Hiroki Hayashi, Dongwook Go, Song Zhang, Takashi Harumoto, Rong Tu, Lianmeng Zhang, Yuriy Mokrousov, Ji Shi, Kazuya Ando, DFT calculations of the electronic structure of CoPt in L1₁ and A1 structures, Materials Cloud Archive 2024.90 (2024), https://doi.org/10.24435/materialscloud:m4-b5


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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File name Size Description
6.7 KiB Description of the dataset
4.5 KiB Python environment
Open this AiiDA archive on renkulab.io (https://renkulab.io/)
682.1 MiB AiiDA export file containing the simulation data
36.1 KiB raw data of post-processed L.s data presented in Fig.5 for A1 structure
36.1 KiB raw data of post-processed L.s data presented in Fig.5 for L1_1 structure


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Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.


density-functional theory Orbital torque orbitronics

Version history:

2024.90 (version v2) [This version] Jun 20, 2024 DOI10.24435/materialscloud:m4-b5
2023.154 (version v1) Oct 13, 2023 DOI10.24435/materialscloud:vy-yg