Capture of Lanthanum Atoms by the (111) Twin Boundary in Fluorite: A DFT Study

Capture of Lanthanum Atoms by the (111) Twin Boundary in Fluorite: A DFT 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 Research Article Capture of Lanthanum Atoms by the (111) Twin Boundary in Fluorite: A DFT Study Ekaterina Kotelevskaya, Boris Shkurskii, Elena Volkova, Vasilii Krivchuk, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8688997/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 11 You are reading this latest preprint version Abstract Ab initio calculations were performed to estimate the energy preference of Ca2+ substitution by La3+ with compensating incorporation of an additional F- ion at the (111) twin boundary of fluorite (CaF2). Model structures of polytypes and polysomes, which are periodic stacking faults within the cubic fluorite matrix, were constructed and optimized using density functional theory (DFT). Our results indicate that the twin boundary has a strong tendency to trap lanthanum cations. These findings suggest that the twin boundaries in CaF2 may act as active sites for the accumulation of rare-earth elements, providing potential routes for modifying the functional properties of the materials. Conversely, addition of lanthanoids may promote growth twinning of fluorite. fluorite rare earth elements (REEs) twin boundary density functional theory (DFT) polytypes polysomes Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Under Review Version 1 posted Reviews received at journal 27 Apr, 2026 Reviewers agreed at journal 01 Apr, 2026 Reviewers agreed at journal 29 Mar, 2026 Reviews received at journal 03 Mar, 2026 Reviews received at journal 16 Feb, 2026 Reviewers agreed at journal 16 Feb, 2026 Reviewers agreed at journal 03 Feb, 2026 Reviewers invited by journal 02 Feb, 2026 Editor assigned by journal 28 Jan, 2026 Submission checks completed at journal 28 Jan, 2026 First submitted to journal 24 Jan, 2026 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. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-8688997","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":584182537,"identity":"27b44f69-831e-42a0-9dd0-095f7c1fd46f","order_by":0,"name":"Ekaterina 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