First-Principles Investigation of the Pressure Dependent Physical Properties of Intermetallic Kagome ZrRe 2

First-Principles Investigation of the Pressure Dependent Physical Properties of Intermetallic Kagome ZrRe 2 | 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 First-Principles Investigation of the Pressure Dependent Physical Properties of Intermetallic Kagome ZrRe 2 Mst. Irin Naher, A. F. M. Yusuf Haider, Dholon Kumar Paul, M. L. Rahman, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-9430339/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted 10 You are reading this latest preprint version Abstract Intermetallic compounds hosting Kagome lattices have drawn great interest as a vibrant emerging field in condensed matter physics. We present a first-principles density functional theory (DFT) investigation of the pressure-dependent structural, electronic, mechanical, thermophysical, vibrational, and optical properties of the intermetallic Kagome compound ZrRe₂. The calculated ground-state structural parameters are in excellent agreement with available experimental results. The estimated structural parameters, elastic constants, and phonon dispersion confirm the structural, chemical, mechanical, and dynamical stability of ZrRe 2 up to 25 GPa. The Kagome feature in the material has been identified from the electronic band structure for the first time. ZrRe 2 exhibits topological feature (Dirac point) at 0 GPa, which vanishes at a critical pressure of ~ 12 GPa. Fermi surface (FS) analysis predicts that ZrRe 2 could potentially host a charge density wave (CDW) phase. The electronic and optical studies confirmed its metallic nature. The estimated Pugh’s ratio, Poisson’s ratio, and machinability index indicate that the compound remains ductile and exhibits excellent machinability within the studied pressure range. The Debye temperature and phonon thermal conductivity are moderate, while the melting point is relatively high. Furthermore, ZrRe 2 possesses moderate electron-phonon coupling, which weakens under pressure as the phonon modes harden. Consequently, the superconducting transition temperature decreases with increasing pressure. The compound also shows potential as a promising TBC (thermal barrier coating) material. Most of the properties studied and analyses performed in this paper are novel in nature. Physical sciences/Materials science Physical sciences/Physics Intermetallic Kagome compound Density functional theory Thermo-mechanical properties Phonon dynamics Optoelectronic properties Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Under Review Version 1 posted Reviews received at journal 18 May, 2026 Reviews received at journal 18 May, 2026 Reviewers agreed at journal 03 May, 2026 Reviewers agreed at journal 02 May, 2026 Reviewers agreed at journal 28 Apr, 2026 Reviewers invited by journal 22 Apr, 2026 Editor invited by journal 22 Apr, 2026 Editor assigned by journal 18 Apr, 2026 Submission checks completed at journal 18 Apr, 2026 First submitted to journal 15 Apr, 2026 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-9430339","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":633712416,"identity":"8c75d618-9ae5-46be-a3ec-c4b8410ca0af","order_by":0,"name":"Mst. 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We present a first-principles density functional theory (DFT) investigation of the pressure-dependent structural, electronic, mechanical, thermophysical, vibrational, and optical properties of the intermetallic Kagome compound ZrRe₂. The calculated ground-state structural parameters are in excellent agreement with available experimental results. The estimated structural parameters, elastic constants, and phonon dispersion confirm the structural, chemical, mechanical, and dynamical stability of ZrRe\u003csub\u003e2\u003c/sub\u003e up to 25 GPa. The Kagome feature in the material has been identified from the electronic band structure for the first time. ZrRe\u003csub\u003e2\u003c/sub\u003e exhibits topological feature (Dirac point) at 0 GPa, which vanishes at a critical pressure of ~\u0026thinsp;12 GPa. Fermi surface (FS) analysis predicts that ZrRe\u003csub\u003e2\u003c/sub\u003e could potentially host a charge density wave (CDW) phase. The electronic and optical studies confirmed its metallic nature. The estimated Pugh\u0026rsquo;s ratio, Poisson\u0026rsquo;s ratio, and machinability index indicate that the compound remains ductile and exhibits excellent machinability within the studied pressure range. The Debye temperature and phonon thermal conductivity are moderate, while the melting point is relatively high. Furthermore, ZrRe\u003csub\u003e2\u003c/sub\u003e possesses moderate electron-phonon coupling, which weakens under pressure as the phonon modes harden. Consequently, the superconducting transition temperature decreases with increasing pressure. The compound also shows potential as a promising TBC (thermal barrier coating) material. Most of the properties studied and analyses performed in this paper are novel in nature.\u003c/p\u003e","manuscriptTitle":"First-Principles Investigation of the Pressure Dependent Physical Properties of Intermetallic Kagome ZrRe 2","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2026-05-04 06:18:00","doi":"10.21203/rs.3.rs-9430339/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"editorInvitedReview","content":"","date":"2026-05-18T16:54:29+00:00","index":"hide","fulltext":""},{"type":"editorInvitedReview","content":"","date":"2026-05-18T11:33:51+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"218050510391428045836621215947719111372","date":"2026-05-03T20:06:26+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"296141449140495605643485553444987880195","date":"2026-05-02T08:51:01+00:00","index":"hide","fulltext":""},{"type":"reviewerAgreed","content":"319197389894752780663153063523710677567","date":"2026-04-28T11:01:32+00:00","index":"hide","fulltext":""},{"type":"reviewersInvited","content":"","date":"2026-04-23T02:22:32+00:00","index":"","fulltext":""},{"type":"editorInvited","content":"","date":"2026-04-22T12:16:34+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2026-04-18T05:43:58+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2026-04-18T05:43:25+00:00","index":"","fulltext":""},{"type":"submitted","content":"Scientific Reports","date":"2026-04-15T18:20:21+00:00","index":"","fulltext":""}],"status":"published","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}}],"origin":"","ownerIdentity":"f37ccf30-bdc1-400f-89fb-59d21d41dfb2","owner":[],"postedDate":"May 4th, 2026","published":true,"recentEditorialEvents":[{"type":"editorInvitedReview","content":"","date":"2026-05-18T16:54:29+00:00","index":26,"fulltext":""},{"type":"editorInvitedReview","content":"","date":"2026-05-18T11:33:51+00:00","index":25,"fulltext":""},{"type":"reviewerAgreed","content":"218050510391428045836621215947719111372","date":"2026-05-03T20:06:26+00:00","index":24,"fulltext":""},{"type":"reviewerAgreed","content":"296141449140495605643485553444987880195","date":"2026-05-02T08:51:01+00:00","index":23,"fulltext":""}],"rejectedJournal":[],"revision":"","amendment":"","status":"under-review","subjectAreas":[{"id":67445220,"name":"Physical sciences/Materials science"},{"id":67445222,"name":"Physical sciences/Physics"}],"tags":[],"updatedAt":"2026-05-04T06:18:00+00:00","versionOfRecord":[],"versionCreatedAt":"2026-05-04 06:18:00","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-9430339","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-9430339","identity":"rs-9430339","version":["v1"]},"buildId":"XKTyCvWXoU3ODBz1xrDgd","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}