Strain-induced magnetocrystalline anisotropy in L21 Co2FeSi: first-principles study

Strain-induced magnetocrystalline anisotropy in L21 Co2FeSi: first-principles study | 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 Strain-induced magnetocrystalline anisotropy in L 2 1 Co 2 FeSi: first-principles study Ryota Watarai, Yoshihiro Gohda This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7135101/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 9 You are reading this latest preprint version Abstract The Co2FeSi/Fe/Pb(Mg1/3Nb2/3)O3-PbTiO3 interface exhibits the strong magnetoelectric coupling attributed from the magnetocrystalline anisotropy (MCA) of Co2FeSi. To enable the design of the MCA based on crystal structures and plane orientations, we examined the relationship between the atomic configurations and the MCA of Co2FeSi under strain within the (001) and (422) planes. Despite exhibiting similar MCA under strain within the (001) and (422) planes, the MCA origin differs. Under strain within the (422) plane, the MCA arises from the orbital magnetic moments projected onto the 3d orbitals extended in the plane perpendicular to the magnetization direction. In contrast, under strain within the (001) plane, Fe atoms are coordinated by Si atoms within the (100) and (010) planes, which suppresses the orbital magnetic moments of Fe and their contributions to the MCA. Furthermore, under strain within the (422) plane, Co and Fe atoms contribute oppositely to the MCA due to differences in the behavior of the orbital magnetic moments. Physical sciences/Materials science Physical sciences/Physics first-principles calculations density functional theory electronic structure magnetic anisotropy spin-orbit coupling multiferroic heterostructure spintronics Heusler alloy Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Under Review Version 1 posted Editorial decision: Revision requested 12 Aug, 2025 Reviews received at journal 03 Aug, 2025 Reviews received at journal 30 Jul, 2025 Reviewers agreed at journal 25 Jul, 2025 Reviewers agreed at journal 23 Jul, 2025 Reviewers invited by journal 23 Jul, 2025 Editor assigned by journal 17 Jul, 2025 Submission checks completed at journal 16 Jul, 2025 First submitted to journal 15 Jul, 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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