An Ab-Initio Study of LiTaRhX (X=Al,Ga) for high-temperature thermoelectric applications with enriched material properties

An Ab-Initio Study of LiTaRhX (X=Al,Ga) for high-temperature thermoelectric applications with enriched material properties | 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 Research Article An Ab-Initio Study of LiTaRhX (X=Al,Ga) for high-temperature thermoelectric applications with enriched material properties Jaspal Singh, Tavneet Kaur, Kulwinder Kaur, Megha Goyal, Amrit Pal Singh This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6616612/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 presenting research outlet is being focused on the detailed research prospectus of the recently discovered Li based (18 Valence Electron Count rule follower) quaternary Heusler compounds, i.e. LiTaRhAl and LiTaRhGa, within the Boltzmann transport equations and the theoretical research reach of Density Functional Theory. Both the materials get stabilized with the FCC structure of F-43 group with the energy band gaps of 0.31 (LiTaRhAl) and 0.88 (LiTaRhGa) and were found in p-type semiconducting features. The favorable material properties like phonon dispersion curves, thermodynamic responses, elastic and mechanical features, evaluation of the isotropic behavior, and the high melting points 1902 ± 300K (LiTaRhAl) and 1934 ± 300K (LiTaRhGa) are awaking interest for the high-temperature applications. Finally, this idea results the surprising Seebeck coefficient values (1349.2 µV/K for LiTaRhAl and 1890 µV/K for LiTaRhGa) at 300K and then the figure of merit (0.55 for LiTaRhAl, 0.66 for LiTaRhGa) at 1700K with the Cauchy’s pressure values (0.3 for LiTaRhAl and 23.1 for LiTaRhGa) along with the Pugh’s ratio values which declared the suitability of the materials for the fabrication of high temperature ductile natured thermoelectric modules (TEMs). This is the first time research platform where these recently discovered compounds are being evaluated (in-depth leaflet) for high-temperature thermoelectric applications with enriched material properties for practical energy conversion applications. Quaternary Heusler compounds semiconductors melting temperature figure of merit Full Text Additional Declarations No competing interests reported. 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-6616612","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":455569201,"identity":"6c553b8c-fc50-4bc2-92d6-e4d95a4d4881","order_by":0,"name":"Jaspal Singh","email":"","orcid":"","institution":"Mata Sundri University Girls College","correspondingAuthor":false,"prefix":"","firstName":"Jaspal","middleName":"","lastName":"Singh","suffix":""},{"id":455569202,"identity":"3452a3ba-7886-43b9-b36b-61bbfd664f0e","order_by":1,"name":"Tavneet Kaur","email":"","orcid":"","institution":"Geethanjali College of Engineering and Technology","correspondingAuthor":false,"prefix":"","firstName":"Tavneet","middleName":"","lastName":"Kaur","suffix":""},{"id":455569203,"identity":"edad9482-809e-4680-b4e7-d70ebbd3ba9c","order_by":2,"name":"Kulwinder Kaur","email":"","orcid":"","institution":"Mehr Chand Mahajan DAV College for Women","correspondingAuthor":false,"prefix":"","firstName":"Kulwinder","middleName":"","lastName":"Kaur","suffix":""},{"id":455569204,"identity":"b4a6bee0-7dd4-43c2-a9c7-7389f30ef777","order_by":3,"name":"Megha Goyal","email":"","orcid":"","institution":"Sant Longowal Institute of Engineering and Technology (Deemed University","correspondingAuthor":false,"prefix":"","firstName":"Megha","middleName":"","lastName":"Goyal","suffix":""},{"id":455569205,"identity":"37b8ca91-eef5-4b53-9726-eefd26dc59de","order_by":4,"name":"Amrit Pal Singh","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA70lEQVRIie3PPQrCMBiA4YQcoGtc9ARCi1DwLC66tFP2DrWmCLo4S0HRK+jSOSUQl4qrUIe6OBdcHE1bB5f+jIJ5CSTD9/ARAFSqH40VB0AKsCNvhGgzYSXxKY5zApsJKIlcAxflXTutrc93nrm3bn8zX6bD3XSkLSV5OWElwYmtMyYeA/MW+bQTnkjA5bZVnFSvSSzAIson4XWSE0GoJAguqknvQ2Yl2QqybyL6h4zNglCXHJqIkZNYcCPfEmDByFGSqO4v3cRCmePynnm10yd2PbK78Ch9OTXf/w5hwIsHazcvgxnwWg+rVCrV//QGhdVrpZsDxWUAAAAASUVORK5CYII=","orcid":"","institution":"Nuclear Fuel Complex","correspondingAuthor":true,"prefix":"","firstName":"Amrit","middleName":"Pal","lastName":"Singh","suffix":""}],"badges":[],"createdAt":"2025-05-08 04:38:17","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-6616612/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-6616612/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":84070016,"identity":"e170ff78-198e-4490-a8cb-ccc39f85b6c2","added_by":"auto","created_at":"2025-06-06 12:01:55","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1706726,"visible":true,"origin":"","legend":"","description":"","filename":"ResearchPaper.pdf","url":"https://assets-eu.researchsquare.com/files/rs-6616612/v1_covered_abe07dae-f2e4-4a9f-9360-fa51faf04691.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"An Ab-Initio Study of LiTaRhX (X=Al,Ga) for high-temperature thermoelectric applications with enriched material properties","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"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 Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"Quaternary Heusler compounds, semiconductors, melting temperature, figure of merit","lastPublishedDoi":"10.21203/rs.3.rs-6616612/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-6616612/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe presenting research outlet is being focused on the detailed research prospectus of the recently discovered Li based (18 Valence Electron Count rule follower) quaternary Heusler compounds, i.e. LiTaRhAl and LiTaRhGa, within the Boltzmann transport equations and the theoretical research reach of Density Functional Theory. Both the materials get stabilized with the FCC structure of F-43 group with the energy band gaps of 0.31 (LiTaRhAl) and 0.88 (LiTaRhGa) and were found in p-type semiconducting features. The favorable material properties like phonon dispersion curves, thermodynamic responses, elastic and mechanical features, evaluation of the isotropic behavior, and the high melting points 1902\u0026thinsp;\u0026plusmn;\u0026thinsp;300K (LiTaRhAl) and 1934\u0026thinsp;\u0026plusmn;\u0026thinsp;300K (LiTaRhGa) are awaking interest for the high-temperature applications. Finally, this idea results the surprising Seebeck coefficient values (1349.2 \u0026micro;V/K for LiTaRhAl and 1890 \u0026micro;V/K for LiTaRhGa) at 300K and then the figure of merit (0.55 for LiTaRhAl, 0.66 for LiTaRhGa) at 1700K with the Cauchy\u0026rsquo;s pressure values (0.3 for LiTaRhAl and 23.1 for LiTaRhGa) along with the Pugh\u0026rsquo;s ratio values which declared the suitability of the materials for the fabrication of high temperature ductile natured thermoelectric modules (TEMs). This is the first time research platform where these recently discovered compounds are being evaluated (in-depth leaflet) for high-temperature thermoelectric applications with enriched material properties for practical energy conversion applications.\u003c/p\u003e","manuscriptTitle":"An Ab-Initio Study of LiTaRhX (X=Al,Ga) for high-temperature thermoelectric applications with enriched material properties","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-05-14 06:05:23","doi":"10.21203/rs.3.rs-6616612/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":"832d2516-ba89-4a7c-b85d-40beacaaa989","owner":[],"postedDate":"May 14th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[],"tags":[],"updatedAt":"2025-06-06T11:53:47+00:00","versionOfRecord":[],"versionCreatedAt":"2025-05-14 06:05:23","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-6616612","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-6616612","identity":"rs-6616612","version":["v1"]},"buildId":"XKTyCvWXoU3ODBz1xrDgd","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}