Materials Cloud Archive

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<div class="col-xs-11"> <h1 class="mc-text-primary text-break float-left">materialscloud:2024.90</h1> </div> </div> <div class="container-fluid"> <div class="row pt-10"> <div class="col-xs-12 col-md-10"> <div class="row"> <div class="col-xs-1"></div> <div class="col-xs-10"> <h2 class="pre-wrap">DFT calculations of the electronic structure of CoPt in L1₁ and A1 structures</h2> </div> <div class="col-xs-1"></div> </div> <div class="row"> <div class="col-xs-1"></div> <div class="col-xs-10"> <div> Tenghua Gao<sup>1,</sup><sup>2,</sup><sup>3</sup>, Philipp Rüßmann<sup>4,</sup><sup>5*</sup>, Qianwen Wang<sup>6</sup>, Hiroki Hayashi<sup>1</sup>, Dongwook Go<sup>5,</sup><sup>7</sup>, Song Zhang<sup>2</sup>, Takashi Harumoto<sup>2</sup>, Rong Tu<sup>2</sup>, Lianmeng Zhang<sup>2</sup>, Yuriy Mokrousov<sup>7,</sup><sup>5</sup>, Ji Shi<sup>6</sup>, Kazuya Ando<sup>1,</sup><sup>3,</sup><sup>8</sup> </div> <div> <h4 id="affiliations"><small>1 Department of Applied Physics and Physico-Informatics, Keio University, Yokohama 223-8522, Japan</small></h4> <h4 id="affiliations"><small>2 State Key Lab of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan, 430070, Hubei, PR China</small></h4> <h4 id="affiliations"><small>3 Keio Institute of Pure and Applied Science, Keio University, Yokohama 223-8522, Japan</small></h4> <h4 id="affiliations"><small>4 Institute of Theoretical Physics and Astrophysics, University of Würzburg, D-97074, Germany</small></h4> <h4 id="affiliations"><small>5 Peter Grünberg Institut and Institute for Advanced Simulation (PGI-1/IAS-1), Forschungszentrum Jülich and JARA, D-52425 Jülich</small></h4> <h4 id="affiliations"><small>6 Department of Materials Science and Engineering, Tokyo Institute of Technology, Tokyo 152-8552, Japan</small></h4> <h4 id="affiliations"><small>7 Institute of Physics, Johannes Gutenberg University Mainz, 55099 Mainz, Germany</small></h4> <h4 id="affiliations"><small>8 Center for Spintronics Research Network, Keio University, Yokohama 223-8522, Japan</small></h4> </div> <div class="pt-10"></div> <div> * Corresponding authors emails: philipp.ruessmann@uni-wuerzburg.de </div> <div class="pt-10"></div> <div> <span class="doi-badge"><span class="doi-left">DOI</span><a href="https://doi.org/10.24435/materialscloud:m4-b5" class="doi-right">10.24435/materialscloud:m4-b5</a> </span> [version v2] <p> Publication date: Jun 20, 2024 </p> </div> <div class="pt-10"></div> <div> <h4 class="mc-text-primary">How to cite this record</h4> Tenghua Gao, Philipp Rüßmann, Qianwen Wang, Hiroki Hayashi, Dongwook Go, Song Zhang, Takashi Harumoto, Rong Tu, Lianmeng Zhang, Yuriy Mokrousov, Ji Shi, Kazuya Ando, <em>DFT calculations of the electronic structure of CoPt in L1₁ and A1 structures</em>, Materials Cloud Archive <span class="font-weight-bold">2024.90</span> (2024), <a href="https://doi.org/10.24435/materialscloud:m4-b5">https://doi.org/10.24435/materialscloud:m4-b5</a> </div> <div class="pt-2"> </div> <div> <h3 class="mc-text-primary">Description</h3> <p class="pre-wrap">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.</p> </div> <div> <h3 class="mc-text-primary">Materials Cloud sections using this data </h3> <div id='interfaces'> <p>No Explore or Discover sections associated with this archive record.</p> </div> </div> <div id='files'> <h3 class="mc-text-primary">Files</h3> <table class="table table-striped-sm"> <thead> <tr> <th class="col-sm-4">File name</th> <th class="col-sm-2">Size</th> <th class="col-sm-6">Description</th> </tr> </thead> <tbody> <tr> <td> <a href="/record/file?record_id=2226&filename=README.txt" class="word-wrap" download>README.txt </a> <div class="md5box">MD5<span class="tooltiptext">md5:0a90a4f250222def804fff66921abbc0</span> </div> </td> <td>6.7 KiB</td> <td>Description of the dataset</td> </tr> <tr> <td> <a href="/record/file?record_id=2226&filename=requirements.txt" class="word-wrap" download>requirements.txt </a> <div class="md5box">MD5<span class="tooltiptext">md5:bd6e507872480148722a824cb94dc886</span> </div> </td> <td>4.5 KiB</td> <td>Python environment</td> </tr> <tr> <td> <a href="/record/file?record_id=2226&filename=export.aiida" class="word-wrap" download>export.aiida </a> <div class="md5box">MD5<span class="tooltiptext">md5:644a8babbc16464e42ecd5df624245d4</span> </div> <a id="renku" href="https://renkulab.io/projects/new?data=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" target="_blank"> <img src="/static/images/renku_logo.svg" width="20px"/> <span class="tooltiptext">Open this AiiDA archive on renkulab.io (https://renkulab.io/)</span> </a> </td> <td>682.1 MiB</td> <td>AiiDA export file containing the simulation data</td> </tr> <tr> <td> <a href="/record/file?record_id=2226&filename=data_LdotS_A1.csv" class="word-wrap" download>data_LdotS_A1.csv </a> <div class="md5box">MD5<span class="tooltiptext">md5:cbe9fe456fd73dcabd293a26db37d0fc</span> </div> </td> <td>36.1 KiB</td> <td>raw data of post-processed L.s data presented in Fig.5 for A1 structure</td> </tr> <tr> <td> <a href="/record/file?record_id=2226&filename=data_LdotS_L1_1.csv" class="word-wrap" download>data_LdotS_L1_1.csv </a> <div class="md5box">MD5<span class="tooltiptext">md5:f21eea65a6df04c3cc5c164429bcf14b</span> </div> </td> <td>36.1 KiB</td> <td>raw data of post-processed L.s data presented in Fig.5 for L1_1 structure</td> </tr> </tbody> </table> </div> <div> <h3 class="mc-text-primary">License</h3> Files and data are licensed under the terms of the following license: <a href="https://creativecommons.org/licenses/by/4.0/legalcode" target="_blank">Creative Commons Attribution 4.0 International</a>. <br> Metadata, except for email addresses, are licensed under the <a href="https://spdx.org/licenses/CC-BY-SA-4.0.html" target="_blank">Creative Commons Attribution Share-Alike 4.0 International</a> license. </div> <div> <h3 class="mc-text-primary">External references</h3> <div><strong>Preprint</strong> (Paper where the data is discussed)</div> <div class="ml-2"> T Gao et al, in preparation (2023) </div> <div><strong>Software</strong> (Source code of the JuKKR code)</div> <div class="ml-2"> <a href="https://doi.org/10.5281/zenodo.7284739" target="_blank">The JuKKR developers, JuDFTteam/JuKKR: v3.6 (v3.6), Zenodo. (2022)</a> <a href="http://doi.org/10.5281/zenodo.7284739" target="_blank">doi:10.5281/zenodo.7284739</a> </div> <div><strong>Software</strong> (Source code for the AiiDA-KKR plugin)</div> <div class="ml-2"> <a href="https://doi.org/10.5281/zenodo.3628251" target="_blank">P. Rüßmann, F. Bertoldo, J. Bröder, J. Wasmer, R. Mozumder, J. Chico, and S. Blügel, Zenodo (2021)</a> <a href="http://doi.org/10.5281/zenodo.3628251" target="_blank">doi:10.5281/zenodo.3628251</a> </div> <div><strong>Journal reference</strong> (AiiDA-KKR method paper)</div> <div class="ml-2"> <a href="https://doi.org/10.1038/s41524-020-00482-5" target="_blank">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)</a> <a href="http://doi.org/10.1038/s41524-020-00482-5" target="_blank">doi:10.1038/s41524-020-00482-5</a> </div> </div> <div> <h3 class="mc-text-primary">Keywords</h3> <span class="keyword-badge">density-functional theory</span> <span class="keyword-badge">Orbital torque</span> <span class="keyword-badge">orbitronics</span> </div> <div class="row"> <div class="col-xs-12"> <h3 class="mc-text-primary">Version history:</h3> <table class="table table-striped-sm"> <tbody> <tr class="row"> <td class="col-sm-12 col-md-4"> <a href="/record/2226">2024.90 (version v2)</a> [This version] </td> <td class="col-sm-12 col-md-3"> Jun 20, 2024 </td> <td class="col-sm-12 col-md-5 doi-badge"> <span class="doi-left">DOI</span><a href="https://doi.org/10.24435/materialscloud:m4-b5" class="doi-right">10.24435/materialscloud:m4-b5</a> </td> </tr> <tr class="row"> <td class="col-sm-12 col-md-4"> <a href="/record/1920">2023.154 (version v1)</a> </td> <td class="col-sm-12 col-md-3"> Oct 13, 2023 </td> <td class="col-sm-12 col-md-5 doi-badge"> <span class="doi-left">DOI</span><a href="https://doi.org/10.24435/materialscloud:vy-yg" class="doi-right">10.24435/materialscloud:vy-yg</a> </td> </tr> </tbody> </table> </div>  </div> </div> <div class="col-xs-1"></div> </div> </div> <div class="hidden-xs col-md-2 border-left-grey"> <div class="row"> <div class="col-xs-12"> <h4>Export</h4> <ul class="list-inline"> <li><a href="/records/2226/export/xd">Dublin Core</a></li> <li><a href="/records/2226/export/json">JSON</a></li> </ul> </div> </div> </div> </div> <div class="row"> <div class="hidden-sm hidden-md hidden-lg hidden-xl col-xs-1"></div> <div class="hidden-sm hidden-md hidden-lg hidden-xl col-xs-11 border-left-grey"> <div class="row"> <div class="col-xs-12"> <h4>Export</h4> <ul class="list-inline"> <li><a href="/records/2226/export/xd">Dublin Core</a></li> <li><a href="/records/2226/export/json">JSON</a></li> </ul> </div> </div> </div> </div> <div class="pt-10"></div> </div> <script type='application/ld+json'>{"@context": "https://schema.org", "@id": "https://doi.org/10.24435/materialscloud:m4-b5", "@type": "Dataset", "citation": [{"@type": "ScholarlyArticle", "description": "Paper where the data is discussed", "headline": "T Gao et al, in preparation (2023)"}, {"@id": "https://doi.org/10.5281/zenodo.7284739", "@type": "SoftwareApplication", "description": "Source code of the JuKKR code", "headline": "The JuKKR developers, JuDFTteam/JuKKR: v3.6 (v3.6), Zenodo. (2022)", "identifier": "10.5281/zenodo.7284739", "url": "https://doi.org/10.5281/zenodo.7284739"}, {"@id": "https://doi.org/10.5281/zenodo.3628251", "@type": "SoftwareApplication", "description": "Source code for the AiiDA-KKR plugin", "headline": "P. R\u00fc\u00dfmann, F. Bertoldo, J. Br\u00f6der, J. Wasmer, R. Mozumder, J. Chico, and S. Bl\u00fcgel, Zenodo (2021)", "identifier": "10.5281/zenodo.3628251", "url": "https://doi.org/10.5281/zenodo.3628251"}, {"@id": "https://doi.org/10.1038/s41524-020-00482-5", "@type": "ScholarlyArticle", "description": "AiiDA-KKR method paper", "headline": "P. R\u00fc\u00dfmann, F. Bertoldo, and S. Bl\u00fcgel, The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator. npj Comput Mater 7, 13 (2021)", "identifier": "10.1038/s41524-020-00482-5", "url": "https://doi.org/10.1038/s41524-020-00482-5"}], "contributor": [{"@type": "Person", "familyName": "Gao", "givenName": "Tenghua"}, {"@type": "Person", "familyName": "R\u00fc\u00dfmann", "givenName": "Philipp"}, {"@type": "Person", "familyName": "Wang", "givenName": "Qianwen"}, {"@type": "Person", "familyName": "Hayashi", "givenName": "Hiroki"}, {"@type": "Person", "familyName": "Go", "givenName": "Dongwook"}, {"@type": "Person", "familyName": "Zhang", "givenName": "Song"}, {"@type": "Person", "familyName": "Harumoto", "givenName": "Takashi"}, {"@type": "Person", "familyName": "Tu", "givenName": "Rong"}, {"@type": "Person", "familyName": "Zhang", "givenName": "Lianmeng"}, {"@type": "Person", "familyName": "Mokrousov", "givenName": "Yuriy"}, {"@type": "Person", "familyName": "Shi", "givenName": "Ji"}, {"@type": "Person", "familyName": "Ando", "givenName": "Kazuya"}], "datePublished": "2024-06-20", "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 \u03b3-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 m\u2097 = \u00b11 and m\u2097 = \u00b12 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.\nThis dataset contains the DFT calculations for the electronic structure of CoPt in L1\u2081 and A1 structures that are discussed the corresponding publication.", "identifier": "10.24435/materialscloud:m4-b5", "name": "DFT calculations of the electronic structure of CoPt in L1\u2081 and A1 structures", "publisher": "Materials Cloud", "url": "https://doi.org/10.24435/materialscloud:m4-b5"}</script> <footer class="footer"> <div class="menu-wrapper"> <div class="container pt-50"> </div> </div> </footer> <script src="/static/dist/js/manifest.542f5ef81bf10bf1ea20.js"></script> <script src="/static/dist/js/1.06385fc1e953c0551c8c.js"></script> <script src="/static/dist/js/3.f7488407095c285dd870.js"></script> <script src="/static/dist/js/4.60556ac1230f88568980.js"></script> </body> </html>

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