Origin of the Diagonal Double-Stripe Spin-Density-Wave and Potential Superconductivity in Bulk La3Ni2O7 at Ambient Pressure

Origin of the Diagonal Double-Stripe Spin-Density-Wave and Potential Superconductivity in Bulk La3Ni2O7 at Ambient Pressure | 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 Origin of the Diagonal Double-Stripe Spin-Density-Wave and Potential Superconductivity in Bulk La 3 Ni 2 O 7 at Ambient Pressure Fan Yang, Yu-Bo Liu, Hongyi Sun, Ming Zhang, Qihang Liu, Wei-qiang Chen This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5761734/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 The discovery of high-temperature superconductivity (SC) with T c ≈ 80 K in the pressurized La 3 Ni 2 O 7 has aroused great interests. Currently, due to technical difficulties, most experiments on La 3 Ni 2 O 7 can only be performed at ambient pressure (AP). Particularly, various experiments have revealed the presence of spin density wave (SDW) in the unidirectional diagonal double-stripe pattern with wave vector near (π/2, π/2) in La 3 Ni 2 O 7 at AP. In this work, we employ first-principle calculations followed by the random phase approximation (RPA)-based study to clarify the origin of this special SDW pattern and the potential SC in La 3 Ni 2 O 7 at AP. Starting from our density-functional-theory band structure, we construct an eight-band bilayer tight-binding model using the Ni-3 d z 2 and 3 d x 2 −y 2 orbitals, which is equipped with the standard multi-orbital Hubbard interaction. Our RPA calculation reveals an SDW order driven by Fermi-surface nesting with wave vector Q ≈ (0, 0.84π) in the folded Brillouin zone (BZ). From the view of the unfolded BZ, the wave vector turns to Q 0 ≈ (0.42π, 0.42π), which is near the one detected by various experiments. Further more, this SDW exhibits an interlayer antiferromagnetic order with a unidirectional diagonal double-stripe pattern, consistent with recent soft X-ray scattering experiment. This result suggests that the origin of the SDW order in La 3 Ni 2 O 7 at AP can be well understood in the itinerant picture as driven by Fermi surfaces nesting. In the aspect of SC, our RPA study yields an approximate s ± -wave spin-singlet pairing with T c much lower than that under high pressure. Further more, the T c can be strongly enhanced through hole doping, leading to possible high-temperature SC at AP. Physical sciences/Physics/Condensed-matter physics/Superconducting properties and materials Physical sciences/Physics/Condensed-matter physics/Electronic properties and materials Full Text Additional Declarations There is NO Competing Interest. Supplementary Files SI.pdf Supplementary Information for “Origin of the Diagonal Double-Stripe Spin-Density-Wave and Potential Superconductivity in La 3 Ni 2 O 7 at Ambient Pressure” 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-5761734","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":403083939,"identity":"f8fd7795-70be-4cd3-80ad-4cd8a1cdefb8","order_by":0,"name":"Fan 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Spin-Density-Wave and Potential Superconductivity in Bulk La\u003csub\u003e3\u003c/sub\u003eNi\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e7\u003c/sub\u003e at Ambient Pressure","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"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 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Currently, due to technical difficulties, most experiments on La\u003csub\u003e3\u003c/sub\u003eNi\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e7\u003c/sub\u003e can only be performed at ambient pressure (AP). Particularly, various experiments have revealed the presence of spin density wave (SDW) in the unidirectional diagonal double-stripe pattern with wave vector near (π/2, π/2) in La\u003csub\u003e3\u003c/sub\u003eNi\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e7\u003c/sub\u003e at AP. In this work, we employ first-principle calculations followed by the random phase approximation (RPA)-based study to clarify the origin of this special SDW pattern and the potential SC in La\u003csub\u003e3\u003c/sub\u003eNi\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e7\u003c/sub\u003e at AP. Starting from our density-functional-theory band structure, we construct an eight-band bilayer tight-binding model using the Ni-3\u003ci\u003ed\u003csub\u003ez\u003csup\u003e2\u003c/sup\u003e\u003c/sub\u003e\u003c/i\u003e and 3\u003ci\u003ed\u003csub\u003ex\u003csup\u003e2\u003c/sup\u003e−y\u003csup\u003e2\u003c/sup\u003e\u003c/sub\u003e\u003c/i\u003e orbitals, which is equipped with the standard multi-orbital Hubbard interaction. Our RPA calculation reveals an SDW order driven by Fermi-surface nesting with wave vector \u003cb\u003e\u003ci\u003eQ\u003c/i\u003e\u003c/b\u003e ≈ (0, 0.84π) in the folded Brillouin zone (BZ). From the view of the unfolded BZ, the wave vector turns to \u003cb\u003e\u003ci\u003eQ\u003c/i\u003e\u003c/b\u003e\u003csub\u003e0\u003c/sub\u003e ≈ (0.42π, 0.42π), which is near the one detected by various experiments. Further more, this SDW exhibits an interlayer antiferromagnetic order with a unidirectional diagonal double-stripe pattern, consistent with recent soft X-ray scattering experiment. This result suggests that the origin of the SDW order in La\u003csub\u003e3\u003c/sub\u003eNi\u003csub\u003e2\u003c/sub\u003eO\u003csub\u003e7\u003c/sub\u003e at AP can be well understood in the itinerant picture as driven by Fermi surfaces nesting. In the aspect of SC, our RPA study yields an approximate \u003ci\u003es\u003c/i\u003e\u003csup\u003e±\u003c/sup\u003e-wave spin-singlet pairing with \u003ci\u003eT\u003csub\u003ec\u003c/sub\u003e\u003c/i\u003e much lower than that under high pressure. Further more, the \u003ci\u003eT\u003csub\u003ec\u003c/sub\u003e\u003c/i\u003e can be strongly enhanced through hole doping, leading to possible high-temperature SC at AP.","manuscriptTitle":"Origin of the Diagonal Double-Stripe Spin-Density-Wave and Potential Superconductivity in Bulk La3Ni2O7 at Ambient Pressure","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-03-19 11:04:05","doi":"10.21203/rs.3.rs-5761734/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","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}}],"origin":"","ownerIdentity":"35845b78-d8e9-40b0-9afe-941e784e3ec1","owner":[],"postedDate":"March 19th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":42974517,"name":"Physical sciences/Physics/Condensed-matter physics/Superconducting properties and materials"},{"id":42974518,"name":"Physical sciences/Physics/Condensed-matter physics/Electronic properties and materials"}],"tags":[],"updatedAt":"2025-03-19T11:04:08+00:00","versionOfRecord":[],"versionCreatedAt":"2025-03-19 11:04:05","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-5761734","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-5761734","identity":"rs-5761734","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}