Exploring Structural, Elastic, Mechanical and Electronic Properties of Lanthanides-Bismithides: A DFT Study

Exploring Structural, Elastic, Mechanical and Electronic Properties of Lanthanides-Bismithides: A DFT 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 Research Article Exploring Structural, Elastic, Mechanical and Electronic Properties of Lanthanides-Bismithides: A DFT Study Usman Saeed This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-6961871/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 We perform structural calculations by using (FPLAP+lo) carried for Lanthinides-bismithides. The Generalized Gradient Approximation (GGA) and GGA-sol is used to optimize the lattice constants in computation of crystal structures RBi (R= La-Lu in cubic crystal structure). Electronic properties are also calculated and perceived that all these materials are metallic in nature. Our results show contraction of lattice constant along the series. The itinerant and localized behavior of electrons in f -states of these compounds is also discussed. We have calculated the elastic properties of these compunds, in which experimently the elastic constants of GdBi and LuBi have already calculated, and get a result with matched with provided experimental results of the given compounds. The bulk moduli, shear moduli, Young’s moduli, anisotropy, Kleinman parameters, Poisson’s ratios, sound velocities for shear and longitudinal waves, and Debye temperatures are calculated and discussed, which reveal that these compounds are ductile in nature. Theoretical Physics Density functional theory Elastic Constants Thermodynamics WIEN2k Full Text Additional Declarations The authors declare no competing interests. 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. 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-6961871","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":475530458,"identity":"18fdee0d-924d-4417-b289-b17a7fd8ab9f","order_by":0,"name":"Usman Saeed","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAABAElEQVRIiWNgGAWjYHCDHCCukJADMQ88IF7LGQtjsJYEorUwtlUkNoDY+LQYnD+d+Lngj50cP3vusccVbBLp88MOPwTaYien24BDy43czdIz25KNJXvepRue4ZHI3Xg7zQCoJdnY7AAuLbwbpHkbmBM33Mgxk2yQAGqZnQDSciBxGy4t589u/s3zp75+P1iLgUS64ez0D/i1HMjdJs3DdjjBQAKkJUEiQV46B78tkjdyt1nzth03nHHmjblhwwEJww3SOQUHEgxw+4UP6LDbPH+q5fnbc8weNv6rk5efnb75w4cKOzlcWpABG9SpYJKwcoQW+QbiVI+CUTAKRsHIAQD2g2MphKWgUQAAAABJRU5ErkJggg==","orcid":"","institution":"Abbottabad University of Science and Technology","correspondingAuthor":true,"prefix":"","firstName":"Usman","middleName":"","lastName":"Saeed","suffix":""}],"badges":[],"createdAt":"2025-06-24 05:46:20","currentVersionCode":1,"declarations":{"humanSubjects":false,"vertebrateSubjects":false,"conflictsOfInterestStatement":false,"humanSubjectEthicalGuidelines":false,"humanSubjectConsent":false,"humanSubjectClinicalTrial":false,"humanSubjectCaseReport":false,"vertebrateSubjectEthicalGuidelines":false},"doi":"10.21203/rs.3.rs-6961871/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-6961871/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":85342960,"identity":"512200c3-b737-486f-a40f-faf68d1090d0","added_by":"auto","created_at":"2025-06-25 01:02:43","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":349168,"visible":true,"origin":"","legend":"","description":"","filename":"paper.pdf","url":"https://assets-eu.researchsquare.com/files/rs-6961871/v1_covered_2d7c4680-e66e-4e98-82d9-962b981b2a03.pdf"}],"financialInterests":"The authors declare no competing interests.","formattedTitle":"\u003cp\u003eExploring Structural, Elastic, Mechanical and Electronic Properties of Lanthanides-Bismithides: A DFT Study\u003c/p\u003e","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"hideJournal":true,"highlight":"","institution":"Abbottabad University of Science and Technology","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":"Density functional theory, Elastic Constants, Thermodynamics, WIEN2k","lastPublishedDoi":"10.21203/rs.3.rs-6961871/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-6961871/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eWe perform structural calculations by using (FPLAP+lo) carried for Lanthinides-bismithides. The Generalized Gradient Approximation (GGA) and GGA-sol is used to optimize the lattice constants in computation of crystal structures RBi (R= La-Lu in cubic crystal structure). Electronic properties are also calculated and perceived that all these materials are metallic in nature. Our results show contraction of lattice constant along the series. The itinerant and localized behavior of electrons in f -states of these compounds is also discussed. We have calculated the elastic properties of these compunds, in which experimently the elastic constants of GdBi and LuBi have already calculated, and get a result with matched with provided experimental results of the given compounds. The bulk moduli, shear moduli, Young’s moduli, anisotropy, Kleinman parameters, Poisson’s ratios, sound velocities for shear and longitudinal waves, and Debye temperatures are calculated and discussed, which reveal that these compounds are ductile in nature.\u003c/p\u003e","manuscriptTitle":"Exploring Structural, Elastic, Mechanical and Electronic Properties of Lanthanides-Bismithides: A DFT Study","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2025-06-25 00:54:36","doi":"10.21203/rs.3.rs-6961871/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":"c5662fda-023e-400e-8371-6ea25f00af5e","owner":[],"postedDate":"June 25th, 2025","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":50544711,"name":"Theoretical Physics"}],"tags":[],"updatedAt":"2025-06-25T00:54:36+00:00","versionOfRecord":[],"versionCreatedAt":"2025-06-25 00:54:36","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-6961871","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-6961871","identity":"rs-6961871","version":["v1"]},"buildId":"8U1c8b4HqxoKbykW_rLl7","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}