The physical and superconducting properties of hexagonal YGa2 and YB2 : A comparative ab-initio study

The physical and superconducting properties of hexagonal YGa2 and YB2 : A comparative ab-initio study | 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 The physical and superconducting properties of hexagonal YGa2 and YB2 : A comparative ab-initio study Gürcan Yıldırım, Cihan Parlak This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5997495/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 This study explores the properties of AlB2-type YB2 and YGa2 compounds through ab initio density-functional calculations, focusing on elastic constants, electronic structures, mechanical behavior, thermodynamic characteristics, phononic properties, and electron-phonon (e-ph) coupling. The results obtained are consistent with theoretical predictions and compare the properties of the compounds to MgB2, aiming to evaluate their potential for achieving higher critical transition temperature (Tc). YGa2 is characterized by larger structural dimensions but exhibits lower phonon frequencies due to the higher atomic mass of gallium. In contrast, YB2 shows a higher Tc (5.6 K), attributed to its stronger e-ph coupling and higher density of states at the Fermi level. The shorter B-B bond lengths in YB2 enhance its band structure and elevate the Fermi energy. Both compounds exhibit mechanical stability, with YB2 displaying greater shear resistance and stronger covalent bonding. Furthermore, YB2 possesses a higher Debye temperature (779.75 K) and greater sound velocities, indicative of superior mechanical properties. The findings highlight the potential of YB2 for superconductivity, supported by its favorable electron-phonon interactions compared to YGa2. Physical sciences/Physics/Condensed matter physics Physical sciences/Materials science/Condensed matter physics/Superconducting properties and materials superconductor AlB2-Type Ab initio phonons Full Text Additional Declarations The authors declare no competing interests. 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. 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phonons","lastPublishedDoi":"10.21203/rs.3.rs-5997495/v2","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-5997495/v2","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"This study explores the properties of AlB2-type YB2 and YGa2 compounds through ab initio density-functional calculations, focusing on elastic constants, electronic structures, mechanical behavior, thermodynamic characteristics, phononic properties, and electron-phonon (e-ph) coupling. The results obtained are consistent with theoretical predictions and compare the properties of the compounds to MgB2, aiming to evaluate their potential for achieving higher critical transition temperature (Tc). YGa2 is characterized by larger structural dimensions but exhibits lower phonon frequencies due to the higher atomic mass of gallium. In contrast, YB2 shows a higher Tc (5.6 K), attributed to its stronger e-ph coupling and higher density of states at the Fermi level. The shorter B-B bond lengths in YB2 enhance its band structure and elevate the Fermi energy. Both compounds exhibit mechanical stability, with YB2 displaying greater shear resistance and stronger covalent bonding. Furthermore, YB2 possesses a higher Debye temperature (779.75 K) and greater sound velocities, indicative of superior mechanical properties. The findings highlight the potential of YB2 for superconductivity, supported by its favorable electron-phonon interactions compared to YGa2.","manuscriptTitle":"The physical and superconducting properties of hexagonal YGa2 and YB2 : A comparative ab-initio study","msid":"","msnumber":"","nonDraftVersions":[{"code":2,"date":"2025-12-04 18:36:06","doi":"10.21203/rs.3.rs-5997495/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":"2025-02-14 03:24:04","doi":"10.21203/rs.3.rs-5997495/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":"1b6aaacd-8c0f-4fc4-b08a-ec4d1cf72d9d","owner":[],"postedDate":"December 4th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":44317098,"name":"Physical sciences/Physics/Condensed matter physics"},{"id":44317099,"name":"Physical sciences/Materials science/Condensed matter physics/Superconducting properties and materials"}],"tags":[],"updatedAt":"2025-03-05T03:53:24+00:00","versionOfRecord":[],"versionCreatedAt":"2025-12-04 18:36:06","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v2","identity":"rs-5997495","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-5997495","identity":"rs-5997495","version":["v2"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}