Md. Azaharuddin Ahmed , Abdul Lahil Safi , Hirak Kumar Chandra , Bidisa Chattopadhyay
{"title":"双轴应变和载流子掺杂对2H-RuCl2单分子膜本征谷极化的影响","authors":"Md. Azaharuddin Ahmed , Abdul Lahil Safi , Hirak Kumar Chandra , Bidisa Chattopadhyay","doi":"10.1016/j.jmmm.2025.173478","DOIUrl":null,"url":null,"abstract":"<div><div>We perform a comprehensive first-principles investigation of the electronic, magnetic, and topological properties of monolayer (ML) 2H-RuCl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> under biaxial strain and carrier doping. At equilibrium, the material exhibits a ferromagnetic (FM) ground state with a significantly enhanced magnetic anisotropy energy (MAE) of 1.87 meV/Ru and a Curie temperature (T<span><math><msub><mrow></mrow><mrow><mi>c</mi></mrow></msub></math></span>) of approximately 280 K, positioning it near the threshold of room-temperature operation. Upon application of biaxial tensile strain, we observe a distinct spin reorientation from out-of-plane to in-plane magnetic anisotropy at 3.7%, explained via an orbital-resolved projected density of states (PDOS) analysis which reveals a shift in the unoccupied density from <span><math><msub><mrow><mi>d</mi></mrow><mrow><msup><mrow><mi>z</mi></mrow><mrow><mn>2</mn></mrow></msup></mrow></msub></math></span> to in-plane orbitals <span><math><msub><mrow><mi>d</mi></mrow><mrow><mi>x</mi><mi>y</mi></mrow></msub></math></span> and <span><math><msub><mrow><mi>d</mi></mrow><mrow><msup><mrow><mi>x</mi></mrow><mrow><mn>2</mn></mrow></msup><mo>−</mo><msup><mrow><mi>y</mi></mrow><mrow><mn>2</mn></mrow></msup></mrow></msub></math></span>. The system also hosts two half-valley-metal (HVM) phases HVM1 and HVM2 at tensile strains 1.7% and 3.2%, respectively. Unlike previous reports, we find that the out-of-plane anisotropy is retained throughout the entire HVM1–HVM2 regime (1.7%–3.2% strain), enhancing the stability of the valley-polarized and topological states. Notably, we identify a correlation between the minimum of the exchange energy (<span><math><mrow><msub><mrow><mi>E</mi></mrow><mrow><mi>e</mi><mi>x</mi></mrow></msub><mo>=</mo><msub><mrow><mi>E</mi></mrow><mrow><mi>A</mi><mi>F</mi><mi>M</mi></mrow></msub><mo>−</mo><msub><mrow><mi>E</mi></mrow><mrow><mi>F</mi><mi>M</mi></mrow></msub></mrow></math></span>) and the emergence of the quantum anomalous Hall (QAH) phase, both occurring near 2.4% strain. Finally, we examine the influence of carrier doping and find that both electron and hole doping modify the magnitude of MAE and valley polarization, offering an external control mechanism without altering the easy axis orientation. These results highlight 2H-RuCl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> as a versatile 2D material platform with tunable magnetic and topological features suitable for next-generation spintronic and valleytronic applications.</div></div>","PeriodicalId":366,"journal":{"name":"Journal of Magnetism and Magnetic Materials","volume":"632 ","pages":"Article 173478"},"PeriodicalIF":3.0000,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Effect of biaxial strain and carrier doping on intrinsic valley polarization in 2H-RuCl2 Monolayer\",\"authors\":\"Md. Azaharuddin Ahmed , Abdul Lahil Safi , Hirak Kumar Chandra , Bidisa Chattopadhyay\",\"doi\":\"10.1016/j.jmmm.2025.173478\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>We perform a comprehensive first-principles investigation of the electronic, magnetic, and topological properties of monolayer (ML) 2H-RuCl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> under biaxial strain and carrier doping. At equilibrium, the material exhibits a ferromagnetic (FM) ground state with a significantly enhanced magnetic anisotropy energy (MAE) of 1.87 meV/Ru and a Curie temperature (T<span><math><msub><mrow></mrow><mrow><mi>c</mi></mrow></msub></math></span>) of approximately 280 K, positioning it near the threshold of room-temperature operation. Upon application of biaxial tensile strain, we observe a distinct spin reorientation from out-of-plane to in-plane magnetic anisotropy at 3.7%, explained via an orbital-resolved projected density of states (PDOS) analysis which reveals a shift in the unoccupied density from <span><math><msub><mrow><mi>d</mi></mrow><mrow><msup><mrow><mi>z</mi></mrow><mrow><mn>2</mn></mrow></msup></mrow></msub></math></span> to in-plane orbitals <span><math><msub><mrow><mi>d</mi></mrow><mrow><mi>x</mi><mi>y</mi></mrow></msub></math></span> and <span><math><msub><mrow><mi>d</mi></mrow><mrow><msup><mrow><mi>x</mi></mrow><mrow><mn>2</mn></mrow></msup><mo>−</mo><msup><mrow><mi>y</mi></mrow><mrow><mn>2</mn></mrow></msup></mrow></msub></math></span>. The system also hosts two half-valley-metal (HVM) phases HVM1 and HVM2 at tensile strains 1.7% and 3.2%, respectively. Unlike previous reports, we find that the out-of-plane anisotropy is retained throughout the entire HVM1–HVM2 regime (1.7%–3.2% strain), enhancing the stability of the valley-polarized and topological states. Notably, we identify a correlation between the minimum of the exchange energy (<span><math><mrow><msub><mrow><mi>E</mi></mrow><mrow><mi>e</mi><mi>x</mi></mrow></msub><mo>=</mo><msub><mrow><mi>E</mi></mrow><mrow><mi>A</mi><mi>F</mi><mi>M</mi></mrow></msub><mo>−</mo><msub><mrow><mi>E</mi></mrow><mrow><mi>F</mi><mi>M</mi></mrow></msub></mrow></math></span>) and the emergence of the quantum anomalous Hall (QAH) phase, both occurring near 2.4% strain. Finally, we examine the influence of carrier doping and find that both electron and hole doping modify the magnitude of MAE and valley polarization, offering an external control mechanism without altering the easy axis orientation. These results highlight 2H-RuCl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> as a versatile 2D material platform with tunable magnetic and topological features suitable for next-generation spintronic and valleytronic applications.</div></div>\",\"PeriodicalId\":366,\"journal\":{\"name\":\"Journal of Magnetism and Magnetic Materials\",\"volume\":\"632 \",\"pages\":\"Article 173478\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2025-09-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Magnetism and Magnetic Materials\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0304885325007103\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Magnetism and Magnetic Materials","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0304885325007103","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Effect of biaxial strain and carrier doping on intrinsic valley polarization in 2H-RuCl2 Monolayer
We perform a comprehensive first-principles investigation of the electronic, magnetic, and topological properties of monolayer (ML) 2H-RuCl under biaxial strain and carrier doping. At equilibrium, the material exhibits a ferromagnetic (FM) ground state with a significantly enhanced magnetic anisotropy energy (MAE) of 1.87 meV/Ru and a Curie temperature (T) of approximately 280 K, positioning it near the threshold of room-temperature operation. Upon application of biaxial tensile strain, we observe a distinct spin reorientation from out-of-plane to in-plane magnetic anisotropy at 3.7%, explained via an orbital-resolved projected density of states (PDOS) analysis which reveals a shift in the unoccupied density from to in-plane orbitals and . The system also hosts two half-valley-metal (HVM) phases HVM1 and HVM2 at tensile strains 1.7% and 3.2%, respectively. Unlike previous reports, we find that the out-of-plane anisotropy is retained throughout the entire HVM1–HVM2 regime (1.7%–3.2% strain), enhancing the stability of the valley-polarized and topological states. Notably, we identify a correlation between the minimum of the exchange energy () and the emergence of the quantum anomalous Hall (QAH) phase, both occurring near 2.4% strain. Finally, we examine the influence of carrier doping and find that both electron and hole doping modify the magnitude of MAE and valley polarization, offering an external control mechanism without altering the easy axis orientation. These results highlight 2H-RuCl as a versatile 2D material platform with tunable magnetic and topological features suitable for next-generation spintronic and valleytronic applications.
期刊介绍:
The Journal of Magnetism and Magnetic Materials provides an important forum for the disclosure and discussion of original contributions covering the whole spectrum of topics, from basic magnetism to the technology and applications of magnetic materials. The journal encourages greater interaction between the basic and applied sub-disciplines of magnetism with comprehensive review articles, in addition to full-length contributions. In addition, other categories of contributions are welcome, including Critical Focused issues, Current Perspectives and Outreach to the General Public.
Main Categories:
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Technically original research documents that report results of value to the communities that comprise the journal audience. The link between chemical, structural and microstructural properties on the one hand and magnetic properties on the other hand are encouraged.
In addition to general topics covering all areas of magnetism and magnetic materials, the full-length articles also include three sub-sections, focusing on Nanomagnetism, Spintronics and Applications.
The sub-section on Nanomagnetism contains articles on magnetic nanoparticles, nanowires, thin films, 2D materials and other nanoscale magnetic materials and their applications.
The sub-section on Spintronics contains articles on magnetoresistance, magnetoimpedance, magneto-optical phenomena, Micro-Electro-Mechanical Systems (MEMS), and other topics related to spin current control and magneto-transport phenomena. The sub-section on Applications display papers that focus on applications of magnetic materials. The applications need to show a connection to magnetism.
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Review articles organize, clarify, and summarize existing major works in the areas covered by the Journal and provide comprehensive citations to the full spectrum of relevant literature.