Tunable Magnetic Coupling of Monolayer CrI2by Strain Engineering

Tunable Magnetic Coupling of Monolayer CrI2by Strain Engineering | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Article Tunable Magnetic Coupling of Monolayer CrI2by Strain Engineering Hanif Yuandi Widyandaru, Yoshihiro Gohda This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6191544/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 18 You are reading this latest preprint version Abstract We report a first-principles study of magnetic properties of a monolayer CrI2 under external strain. Our results reveal that an intrinsic CrI2 monolayer is antiferromagnetic (AFM) in its ground state. However, applying strain destabilizes this magnetic order, leading to a phase transition. Specifically, biaxial tensile strain above 2% or uniaxial strain along the a-axis exceeding 4% induces a transition from the AFM to the ferromagnetic (FM) state. This behavior arises from competing magnetic interactions of direct nearest-neighbor interaction and d-p-d superexchange interactions mediated by iodine p-orbitals. Our analysis highlights the dominant FM first-nearestneighbor exchange (J1 > 0) and its AFM-FM transition through modulation of the second-nearest-neighbor exchange (J2). We discuss the mechanism of the superexchange interaction based on the Goodenough-Kanamori rule and Anderson's mechanism to clarify the origin of the magnetic phase transition. These findings highlight the potential of strain engineering to modulate magnetic coupling in CrI2, making it a promising candidate for future nanospintronics applications. Physical sciences/Materials science Physical sciences/Materials science/Nanoscale materials/Magnetic properties and materials Physical sciences/Materials science/Nanoscale materials/Two dimensional materials Physical sciences/Physics/Condensed matter physics/Spintronics Physical sciences/Physics/Condensed matter physics/Magnetic properties and materials Full Text Additional Declarations No competing interests reported. Supplementary Files SupplementalinformationCrI2.pdf Cite Share Download PDF Status: Under Review Version 1 posted Editorial decision: Revision requested 29 Apr, 2025 Reviews received at journal 27 Apr, 2025 Reviews received at journal 27 Apr, 2025 Reviews received at journal 27 Apr, 2025 Reviews received at journal 25 Apr, 2025 Reviews received at journal 16 Apr, 2025 Reviews received at journal 09 Apr, 2025 Reviewers agreed at journal 07 Apr, 2025 Reviewers agreed at journal 07 Apr, 2025 Reviewers agreed at journal 06 Apr, 2025 Reviewers agreed at journal 06 Apr, 2025 Reviewers agreed at journal 06 Apr, 2025 Reviewers agreed at journal 05 Apr, 2025 Reviewers agreed at journal 26 Mar, 2025 Reviewers invited by journal 23 Mar, 2025 Editor assigned by journal 16 Mar, 2025 Submission checks completed at journal 13 Mar, 2025 First submitted to journal 09 Mar, 2025 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. 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Our results reveal that an intrinsic CrI2 monolayer is antiferromagnetic (AFM) in its ground state. However, applying strain destabilizes this magnetic\norder, leading to a phase transition. Specifically, biaxial tensile strain above 2% or uniaxial strain along the a-axis exceeding 4% induces a transition from the AFM to the ferromagnetic (FM) state. This behavior arises from competing magnetic interactions of direct nearest-neighbor interaction and d-p-d superexchange interactions mediated by iodine p-orbitals. Our analysis highlights the dominant FM first-nearestneighbor exchange (J1 \u003e 0) and its AFM-FM transition through modulation of the second-nearest-neighbor exchange (J2). We discuss the mechanism of the superexchange interaction based on the Goodenough-Kanamori rule and Anderson's mechanism to clarify the origin of the magnetic phase transition. 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