Accelerated discovery of ferroelectric perovskites with giant polarization via machine learning

Accelerated discovery of ferroelectric perovskites with giant polarization via machine learning | 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 Accelerated discovery of ferroelectric perovskites with giant polarization via machine learning Wenguang Hu, Zebin Wu, Menglu Li, Shan Feng, Hangbo Qi, Xingjian Lu, and 3 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5623186/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 28 Jan, 2026 Read the published version in npj Computational Materials → Version 1 posted 11 You are reading this latest preprint version Abstract Ferroelectric perovskites with giant spontaneous polarization have extensive applications in electronic devices, energy conversion, sensor and so on. However, the rapid discovery of new perovskites with giant polarization remains an open challenge especially when thousands of candidates are treated. Here, combining machine learning (ML) and first-principles calculations, we successfully predict 8 perovskites with giant polarization from 2021 different possible compounds, among which seven candidates have never been reported before. These perovskites have large c/a ratio and giant polarization compared to the reported ferroelectric perovskites, and room temperature stability. Among them, the polarization of SnFeO 3 with G-AFM magnetic ordering is as high as 138.63 µC/cm 2 . The non-magnetic SrPbO 3 and magnetic EuSnO 3 not only exhibit giant polarization, but also possess band gaps close to the ideal value for photovoltaic applications, showing great potential in the field of ferroelectric photovoltaics. Besides, polarity and metallicity coexist in SnFeO 3 and CaTaO 3 , which are suggested to have potential applications in fields such as spintronics and superconductivity. This work thus provides an effective strategy for discovering new functional materials. Physical sciences/Engineering Physical sciences/Materials science Physical sciences/Physics Full Text Additional Declarations No competing interests reported. Supplementary Files Supplementarymaterial.docx Cite Share Download PDF Status: Published Journal Publication published 28 Jan, 2026 Read the published version in npj Computational Materials → Version 1 posted Editorial decision: Revision requested 10 Sep, 2025 Reviews received at journal 10 Sep, 2025 Reviewers agreed at journal 02 Sep, 2025 Reviewers agreed at journal 01 Sep, 2025 Reviewers agreed at journal 01 May, 2025 Reviews received at journal 20 Jan, 2025 Reviewers agreed at journal 26 Dec, 2024 Reviewers invited by journal 25 Dec, 2024 Editor assigned by journal 25 Dec, 2024 Submission checks completed at journal 19 Dec, 2024 First submitted to journal 11 Dec, 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. 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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-5623186","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":509589133,"identity":"00b9c361-924a-4e45-92ab-f1302a933cbd","order_by":0,"name":"Wenguang Hu","email":"","orcid":"","institution":"University of Electronic Science and Technology of China","correspondingAuthor":false,"prefix":"","firstName":"Wenguang","middleName":"","lastName":"Hu","suffix":""},{"id":509589134,"identity":"708c9262-bff0-439d-9820-b23581e1c6e8","order_by":1,"name":"Zebin Wu","email":"","orcid":"","institution":"University of Electronic Science and Technology of 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However, the rapid discovery of new perovskites with giant polarization remains an open challenge especially when thousands of candidates are treated. Here, combining machine learning (ML) and first-principles calculations, we successfully predict 8 perovskites with giant polarization from 2021 different possible compounds, among which seven candidates have never been reported before. These perovskites have large c/a ratio and giant polarization compared to the reported ferroelectric perovskites, and room temperature stability. Among them, the polarization of SnFeO\u003csub\u003e3\u003c/sub\u003e with G-AFM magnetic ordering is as high as 138.63 \u0026micro;C/cm\u003csup\u003e2\u003c/sup\u003e. The non-magnetic SrPbO\u003csub\u003e3\u003c/sub\u003e and magnetic EuSnO\u003csub\u003e3\u003c/sub\u003e not only exhibit giant polarization, but also possess band gaps close to the ideal value for photovoltaic applications, showing great potential in the field of ferroelectric photovoltaics. 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