Quasidegenerate charge-density wave states in 1T-TiSe2

Quasidegenerate charge-density wave states in 1T-TiSe2 | 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 Quasidegenerate charge-density wave states in 1T-TiSe 2 Seungrok Mun, Woojin Choi, Hayoon Im, Sung-Kwan Mo, Choongyu Hwang, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7577547/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 Transition metal dichalcogenides have been actively studied for their intriguing charge density wave (CDW) formations and their impacts on material properties. Among these, 1T-TiSe2 is well-known to exhibit a 2X2X2 CDW state transition at 200 K, but its true ground state nature remains under debate.In this study, we investigate possible CDW states in 1T-TiSe2 and their consequences for transport properties by employing first-principles electronic structure calculations and angle-resolved photoemission spectroscopy. We identify seven distinct types of 2X2X2 CDW phases, most of which have not been reported previously. All of these phases are nearly degenerate in energy with each other (< 1.41 meV per formula unit). Using the band unfolding technique, we compare the electronic band structures of these CDW phases with experimental angle-resolved photoemission spectroscopy data. Our findings support the presence of a possible second phase transition at 165 K and suggest a new intermediate CDW order between 165 and 200 K that was previously unexplored. This result provides a possible resolution to the conflict between previous reports on the ground state symmetry of 1T-TiSe2, and opens a viable route to phase engineering of 1T-TiSe2 for functional applications. Physical sciences/Materials science Physical sciences/Physics Full Text Additional Declarations No competing interests reported. Supplementary Files TiSe2SI20250908.pdf 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. 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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-7577547","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":515388789,"identity":"af8659b7-d1c6-493c-aace-e04303eae0e1","order_by":0,"name":"Seungrok Mun","email":"","orcid":"","institution":"Kangwon National University","correspondingAuthor":false,"prefix":"","firstName":"Seungrok","middleName":"","lastName":"Mun","suffix":""},{"id":515388790,"identity":"8f5f49ba-46a4-4e90-8082-9b46e4a43691","order_by":1,"name":"Woojin Choi","email":"","orcid":"","institution":"Kangwon National 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1T-TiSe\u003csub\u003e2\u003c/sub\u003e\u003c/p\u003e","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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Among these, 1T-TiSe2 is well-known to exhibit a 2X2X2 CDW state transition at 200 K, but its true ground state nature remains under debate.In this study, we investigate possible CDW states in 1T-TiSe2 and their consequences for transport properties by employing first-principles electronic structure calculations and angle-resolved photoemission spectroscopy. We identify seven distinct types of 2X2X2 CDW phases, most of which have not been reported previously. All of these phases are nearly degenerate in energy with each other (\u003c 1.41 meV per formula unit). Using the band unfolding technique, we compare the electronic band structures of these CDW phases with experimental angle-resolved photoemission spectroscopy data. Our findings support the presence of a possible second phase transition at 165 K and suggest a new intermediate CDW order between 165 and 200 K that was previously unexplored. This result provides a possible resolution to the conflict between previous reports on the ground state symmetry of 1T-TiSe2, and opens a viable route to phase engineering of 1T-TiSe2 for functional applications.","manuscriptTitle":"Quasidegenerate charge-density wave states in 1T-TiSe2","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-09-16 08:57:58","doi":"10.21203/rs.3.rs-7577547/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":"b6ca53d8-41fb-4ece-b89b-5ff6d911a307","owner":[],"postedDate":"September 16th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":54793573,"name":"Physical sciences/Materials science"},{"id":54793574,"name":"Physical sciences/Physics"}],"tags":[],"updatedAt":"2025-10-09T02:39:56+00:00","versionOfRecord":[],"versionCreatedAt":"2025-09-16 08:57:58","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-7577547","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-7577547","identity":"rs-7577547","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}