Influence of atomic configuration on electronic properties of complex transition-metal oxides: Case study of Ruddlesden-Popper oxides La2-xSrxCo1/2Fe1/2O4

Influence of atomic configuration on electronic properties of complex transition-metal oxides: Case study of Ruddlesden-Popper oxides La2-xSrxCo1/2Fe1/2O4 | 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 Influence of atomic configuration on electronic properties of complex transition-metal oxides: Case study of Ruddlesden-Popper oxides La2-xSrxCo1/2Fe1/2O4 Dina Fazlizhanova, Sergey Levchenko This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4674972/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 29 Nov, 2024 Read the published version in Scientific Reports → Version 1 posted 11 You are reading this latest preprint version Abstract Ruddlesden-Popper (RP) transition-metal oxides belong to a versatile class of functional materials whose electronic properties can be tuned by varying chemical composition in a wide range. However, the relation between chemical composition and electronic properties of multi-metal RP oxides, in particular taking into account different distributions of metal ions in the lattice, has not been investigated systematically so far. In this work, we use density-functional theory (DFT) to explore the compositional dependence of electronic, magnetic, and structural properties of La2-xSrxCo1/2Fe1/2O4 oxide series for x = 0, 1, 2. To account for localized nature of transition-metal d-orbitals, self-consistent DFT+U approach ACBN0 is employed. We show that widely used electronic-structure-based descriptors of oxygen-defect formation energies, oxygen transport, and catalytic activity strongly depend on the distribution of transition metal ions. Nevertheless, the distribution-averaged and ground-state descriptor values for La2-xSrxCo1/2Fe1/2O4are found to depend monotonically on the composition x. In addition, we showed that in complex systems such as multi-metal Ruddlesden-Popper phases, Hubbard U values for the same species vary significantly between crystallographically non-equivalent sites. Physical sciences/Materials science/Condensed matter physics Physical sciences/Materials science/Materials for energy and catalysis Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 29 Nov, 2024 Read the published version in Scientific Reports → Version 1 posted Editorial decision: Revision requested 11 Sep, 2024 Reviews received at journal 09 Sep, 2024 Reviewers agreed at journal 19 Aug, 2024 Reviews received at journal 17 Jul, 2024 Reviewers agreed at journal 09 Jul, 2024 Reviewers agreed at journal 08 Jul, 2024 Reviewers invited by journal 08 Jul, 2024 Editor assigned by journal 08 Jul, 2024 Editor invited by journal 07 Jul, 2024 Submission checks completed at journal 03 Jul, 2024 First submitted to journal 02 Jul, 2024 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. 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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-4674972","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":330919652,"identity":"3d3b8082-fe16-4614-a559-71a5a825a187","order_by":0,"name":"Dina Fazlizhanova","email":"data:image/png;base64,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","orcid":"","institution":"Skolkovo Institute of Science and Technology","correspondingAuthor":true,"prefix":"","firstName":"Dina","middleName":"","lastName":"Fazlizhanova","suffix":""},{"id":330919654,"identity":"8f3862a3-4f89-4f94-b1c7-33df53c318d6","order_by":1,"name":"Sergey Levchenko","email":"","orcid":"","institution":"Skolkovo Institute of Science and Technology","correspondingAuthor":false,"prefix":"","firstName":"Sergey","middleName":"","lastName":"Levchenko","suffix":""}],"badges":[],"createdAt":"2024-07-02 14:30:16","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-4674972/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-4674972/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1038/s41598-024-79665-9","type":"published","date":"2024-11-29T15:56:52+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":70381465,"identity":"e2531e9d-3619-46d2-b4bf-9a734d4b8e9f","added_by":"auto","created_at":"2024-12-02 16:09:53","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":14174973,"visible":true,"origin":"","legend":"","description":"","filename":"La2xSrxCo0.5Fe0.5O4.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4674972/v1_covered_bac08ed0-4cbc-43ba-b405-d3edd4dde43f.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Influence of atomic configuration on electronic properties of complex transition-metal oxides: Case study of Ruddlesden-Popper oxides La2-xSrxCo1/2Fe1/2O4","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":true,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"scientific-reports","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"scirep","sideBox":"Learn more about [Scientific Reports](http://www.nature.com/srep/)","snPcode":"","submissionUrl":"","title":"Scientific Reports","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Scientific Reports","inReviewEnabled":true,"inReviewRevisionsEnabled":true},"keywords":"","lastPublishedDoi":"10.21203/rs.3.rs-4674972/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-4674972/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"Ruddlesden-Popper (RP) transition-metal oxides belong to a versatile class of functional materials whose electronic properties can be tuned by varying chemical composition in a wide range. 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