Electronic structure, Mechanical and Thermodynamic properties of CoYSb (Y= Cr, Mo, W) half-Heusler compounds as potential spintronic materials

Electronic structure, Mechanical and Thermodynamic properties of CoYSb (Y= Cr, Mo, W) half-Heusler compounds as potential spintronic materials | 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 Electronic structure, Mechanical and Thermodynamic properties of CoYSb (Y= Cr, Mo, W) half-Heusler compounds as potential spintronic materials O. T. Uto, J. O. Akinlami, S. Kenmoe, G. A. Adebayo This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-1033376/v2 This work is licensed under a CC BY 4.0 License Status: Posted Version 2 posted You are reading this latest preprint version Show more versions Abstract We used Density Functional Theory (DFT) calculations to investigate the structural, electronic, magnetic, mechanical and thermodynamic properties of CoYSb (Y = Cr, Mo and W) compounds. These are XYZ type half-Heusler alloys, which also exist in the face centred cubic MgAgAs-type structure and conform to F¯43m space group. We computed these properties in three different atomic arrangements known as Type-I, Type-II and Type-III phases. In all these phases, the alloys were found to be in the ferromagnetic state. Furthermore, the calculated electronic band structure and the total electronic density of states indicated a metallic behaviour in CoWSb, nearly half-metallic in CoMoSb and half-metallic in CoCrSb, with a minority-spin band gap of 0.81 eV. Furthermore, the calculated mechanical properties predicted an anisotropic behaviour of these alloys in their stable phase. Finally, due to its high Debye temperature value, CoCrSb shows stronger covalent bonding than CoMoSb and CoWSb, respectively. Physiology Agricultural Engineering nearly half-metal Spin-polarization Poisson’s ratio thermodynamic properties Electronic band Structure Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Posted Version 2 posted You are reading this latest preprint version Show more versions 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-1033376","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":61535565,"identity":"cccf7579-0c32-46e1-a99c-69ef48e96d5c","order_by":0,"name":"O. T. 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Adebayo","email":"","orcid":"","institution":"Federal University of Agriculture","correspondingAuthor":false,"submittingAuthor":false,"prefix":"","firstName":"G.","middleName":"A.","lastName":"Adebayo","suffix":""}],"badges":[],"createdAt":"2021-10-30 06:44:05","currentVersionCode":2,"declarations":"","doi":"10.21203/rs.3.rs-1033376/v2","doiUrl":"https://doi.org/10.21203/rs.3.rs-1033376/v2","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":16042865,"identity":"da1187a9-5151-4de7-a592-e714d0a4baff","added_by":"auto","created_at":"2021-11-30 20:33:05","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":546347,"visible":true,"origin":"","legend":"","description":"","filename":"CoYSbYCrMoandWhalfHeusler.pdf","url":"https://assets-eu.researchsquare.com/files/rs-1033376/v2_covered.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Electronic structure, Mechanical and Thermodynamic properties of CoYSb (Y= Cr, Mo, W) half-Heusler compounds as potential spintronic materials","fulltext":[{"header":"Full Text","content":"This preprint is available for \u003ca href='/article/rs-1033376/latest.pdf' target='_blank'\u003edownload as a PDF\u003c/a\u003e."}],"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":false,"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":"nearly half-metal, Spin-polarization, Poisson’s ratio, thermodynamic properties, Electronic band Structure","lastPublishedDoi":"10.21203/rs.3.rs-1033376/v2","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-1033376/v2","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eWe used Density Functional Theory (DFT) calculations to investigate the structural, electronic, magnetic, mechanical and thermodynamic properties of CoYSb (Y = Cr, Mo and W) compounds. These are XYZ type half-Heusler alloys, which also exist in the face centred cubic MgAgAs-type structure and conform to F¯43m space group. We computed these properties in three different atomic arrangements known as Type-I, Type-II and Type-III phases. In all these phases, the alloys were found to be in the ferromagnetic state. Furthermore, the calculated electronic band structure and the total electronic density of states indicated a metallic behaviour in CoWSb, nearly half-metallic in CoMoSb and half-metallic in CoCrSb, with a minority-spin band gap of 0.81 eV. Furthermore, the calculated mechanical properties predicted an anisotropic behaviour of these alloys in their stable phase. Finally, due to its high Debye temperature value, CoCrSb shows stronger covalent bonding than CoMoSb and CoWSb, respectively.\u0026nbsp;\u003c/p\u003e","manuscriptTitle":"Electronic structure, Mechanical and Thermodynamic properties of CoYSb (Y= Cr, Mo, W) half-Heusler compounds as potential spintronic materials","msid":"","msnumber":"","nonDraftVersions":[{"code":2,"date":"2021-11-30 20:32:59","doi":"10.21203/rs.3.rs-1033376/v2","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}},{"code":1,"date":"2021-11-05 14:10:12","doi":"10.21203/rs.3.rs-1033376/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":"1db643b4-e86b-4f62-aed2-428ef2900202","owner":[],"postedDate":"November 30th, 2021","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":8854757,"name":"Physiology"},{"id":8854758,"name":"Agricultural Engineering"}],"tags":[],"updatedAt":"2021-11-15T12:59:10+00:00","versionOfRecord":[],"versionCreatedAt":"2021-11-30 20:32:59","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v2","identity":"rs-1033376","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-1033376","identity":"rs-1033376","version":["v2"]},"buildId":"ehx78VzkSd0WSzXnipQa-","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}