Dopant-induced stabilization of three-dimensional charge order in cuprates

Dopant-induced stabilization of three-dimensional charge order in cuprates | 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 Dopant-induced stabilization of three-dimensional charge order in cuprates Zheting Jin, Sohrab Ismail-Beigi This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7208063/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract We investigate the microscopic mechanisms behind the stabilization of three-dimensional (3D) charge order by Pr doping in YBa$_2$Cu$_3$O$_7$ (YBCO7). Density-functional-theory calculations locate the lowest-energy Pr superlattices for both Ba- and Y-site substitution. In the Ba-site case, the smaller Pr ion pulls the surrounding atoms inward. This breathing-mode distortion pins charge-stripe walls to the Pr columns and forces them to align along the $c$ axis. Y-site Pr is larger than the host ion, produces an outward distortion, and fails to pin the stripes. Coarse-grained Monte-Carlo simulations show that the stripe correlation length rises in step with the structural correlation length of the Pr dopant as observed in prior experiments. We thus identify dopant-induced lattice pinning as the key mechanism behind 3D charge order in Pr-doped YBCO7. This approach provides quantitative guidelines for engineering electronic orders through targeted ionic substitution. Physical sciences/Materials science Physical sciences/Physics Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Posted Version 1 posted 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. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. 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-7208063","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":495531214,"identity":"ba7240c0-a79a-4d8a-b185-74833a43673a","order_by":0,"name":"Zheting Jin","email":"","orcid":"","institution":"Yale University","correspondingAuthor":false,"prefix":"","firstName":"Zheting","middleName":"","lastName":"Jin","suffix":""},{"id":495531216,"identity":"33a05e64-4649-4a07-b5fc-c0419bfb8bd7","order_by":1,"name":"Sohrab Ismail-Beigi","email":"data:image/png;base64,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","orcid":"","institution":"Yale University","correspondingAuthor":true,"prefix":"","firstName":"Sohrab","middleName":"","lastName":"Ismail-Beigi","suffix":""}],"badges":[],"createdAt":"2025-07-24 18:08:22","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-7208063/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-7208063/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":90283951,"identity":"b34ff60f-2702-4211-a9ac-7d35f5bb7803","added_by":"auto","created_at":"2025-09-01 05:40:21","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":6040102,"visible":true,"origin":"","legend":"","description":"","filename":"3DchargeorderYBCO.pdf","url":"https://assets-eu.researchsquare.com/files/rs-7208063/v1_covered_1c2a2dc0-174a-4a99-aa35-7476a5b9ba9b.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Dopant-induced stabilization of three-dimensional charge order in cuprates ","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":true,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"","lastPublishedDoi":"10.21203/rs.3.rs-7208063/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-7208063/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"We investigate the microscopic mechanisms behind the stabilization of three-dimensional (3D) charge order by Pr doping in YBa$_2$Cu$_3$O$_7$ (YBCO7). Density-functional-theory calculations locate the lowest-energy Pr superlattices for both Ba- and Y-site substitution. In the Ba-site case, the smaller Pr ion pulls the surrounding atoms inward. This breathing-mode distortion pins charge-stripe walls to the Pr columns and forces them to align along the $c$ axis. Y-site Pr is larger than the host ion, produces an outward distortion, and fails to pin the stripes. Coarse-grained Monte-Carlo simulations show that the stripe correlation length rises in step with the structural correlation length of the Pr dopant as observed in prior experiments. We thus identify dopant-induced lattice pinning as the key mechanism behind 3D charge order in Pr-doped YBCO7. 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