Two-dimensional ferromagnetic semiconductor Cr2XP: First-principles calculations and Monte Carlo simulations

Two-dimensional ferromagnetic semiconductor Cr2XP: First-principles calculations and Monte Carlo simulations | 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 Two-dimensional ferromagnetic semiconductor Cr 2 XP: First-principles calculations and Monte Carlo simulations Xiao-Ping Wei, Lan-Lan Du, Jiang-Liu Meng, Xiaoma Tao This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-3919316/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 According to the Mermin Wagner theorem, two-dimensional material is difficult to have the Curie temperature above room temperature. By using the method of band engineering, we design a promising two-dimensional ferromagnetic semiconductor Cr 2 XP (X=P, As, Sb) with large magnetization, high Curie temperature and sizable band gap. The formation of gap is discussed in terms of the hybridizations, occupation and distribution of electronic states and charge transfer. Large magnetic moments about 6.16 ∼ 6.37 µB origin from the occupation of Cr- d electrons in crystal field. Competition and cooperation between d-d (Cr- d∼ Cr- d ) and d-p-d (Cr- d∼ X- p∼ Cr- d ) exchange interactions lead to the emergence of ferromagnetic ordering phase. Furthermore, Curie temperatures, approaching to 269 K, 332 K and 400 K for Cr 2 P 2 , Cr 2 AsP and Cr 2 SbP, are estimated by employing Monte Carlo simulation based on the Heisenberg model. Magnetic anisotropy energy of Cr 2 XP is determined by calculating the total energy dependence on the angle along different directions, and the origin is also discussed by the second-order perturbation theory. In addition, the Cr 2 XP possesses excellent thermodynamical, dynamical and mechanical stabilities, and can overcome their own gravity to keep their planar structure without the support of substrate. These above-mentioned advantages will offer some valuable hints for two-dimensional ferromagnetic semiconductor Cr 2 XP in spintronic devices. Magnetics Materials and Devices 2D ferromagnetic semiconductor Electronic structure Magnetic properties Curie temperature 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-3919316","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":270566939,"identity":"484416d9-a882-4d40-94fd-fc91eec2f6ee","order_by":0,"name":"Xiao-Ping Wei","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA/ElEQVRIiWNgGAWjYFACxgYGhgoJHn725gYGCbBIAjFaztjISfYcBGpJIEoLSFdbmrHBjcQGqGoCWgyON7dJF7AdTpw582HzB8sfhxn42XMMGH7uwKPlzMFm4xk8hxP7pRMbDCQSDjNI9rwxYOw9g1uL2Y3Exsc8EkBbZic2JIC0GNzIMWBmbMOj5f7DhsM8BocTN9w82HAApMWeoJYbjEBbEkDeZ2xsANsiQUCL/ZlEoF8OgAI5sZlBIi2dR+LMs4KDvXi0SLYffyZd+A8UlYcPf5awsZbjb0/e+OAnHi0gwAxnAGOfB8Q4gF8DkhbGD4SUjoJRMApGwYgEAOIsVfSmUJmRAAAAAElFTkSuQmCC","orcid":"","institution":"Lanzhou Jiaotong University","correspondingAuthor":true,"prefix":"","firstName":"Xiao-Ping","middleName":"","lastName":"Wei","suffix":""},{"id":270566941,"identity":"af8223d2-dda1-4084-82bb-73d11d66956d","order_by":1,"name":"Lan-Lan Du","email":"","orcid":"","institution":"Lanzhou Jiaotong University","correspondingAuthor":false,"prefix":"","firstName":"Lan-Lan","middleName":"","lastName":"Du","suffix":""},{"id":270566943,"identity":"7a4162ce-c3d0-44d3-8ce6-f3786c713a0b","order_by":2,"name":"Jiang-Liu Meng","email":"","orcid":"","institution":"Lanzhou Jiaotong University","correspondingAuthor":false,"prefix":"","firstName":"Jiang-Liu","middleName":"","lastName":"Meng","suffix":""},{"id":270566945,"identity":"eb5e1aa2-cd74-4c64-83ee-356d87e3c809","order_by":3,"name":"Xiaoma Tao","email":"","orcid":"","institution":"Guangxi University","correspondingAuthor":false,"prefix":"","firstName":"Xiaoma","middleName":"","lastName":"Tao","suffix":""}],"badges":[],"createdAt":"2024-02-02 02:07:23","currentVersionCode":1,"declarations":{"humanSubjects":false,"vertebrateSubjects":true,"conflictsOfInterestStatement":false,"humanSubjectEthicalGuidelines":false,"humanSubjectConsent":false,"humanSubjectClinicalTrial":false,"humanSubjectCaseReport":false,"vertebrateSubjectEthicalGuidelines":true},"doi":"10.21203/rs.3.rs-3919316/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-3919316/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":50567279,"identity":"f7c71eb2-58d8-4a8a-8fe6-5140ccf04973","added_by":"auto","created_at":"2024-02-02 15:18:56","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":3302401,"visible":true,"origin":"","legend":"","description":"","filename":"manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-3919316/v1_covered_526bfd17-b677-4c97-8447-05df3e6a4c2a.pdf"}],"financialInterests":"The authors declare no competing interests.","formattedTitle":"\u003cp\u003eTwo-dimensional ferromagnetic semiconductor Cr\u003csub\u003e2\u003c/sub\u003eXP: First-principles calculations and Monte Carlo simulations\u003c/p\u003e","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"hideJournal":true,"highlight":"","institution":"Lanzhou Jiaotong University","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":"2D ferromagnetic semiconductor, Electronic structure, Magnetic properties, Curie temperature","lastPublishedDoi":"10.21203/rs.3.rs-3919316/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-3919316/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eAccording to the Mermin Wagner theorem, two-dimensional material is difficult to have the Curie temperature above room temperature. By using the method of band engineering, we design a promising two-dimensional ferromagnetic semiconductor Cr\u003csub\u003e2\u003c/sub\u003eXP (X=P, As, Sb) with large magnetization, high Curie temperature and sizable band gap. The formation of gap is discussed in terms of the hybridizations, occupation and distribution of electronic states and charge transfer. Large magnetic moments about 6.16\u003cem\u003e∼\u003c/em\u003e6.37\u003cem\u003eµB \u003c/em\u003eorigin from the occupation of Cr-\u003cem\u003ed \u003c/em\u003eelectrons in crystal field. Competition and cooperation between \u003cem\u003ed-d \u003c/em\u003e(Cr-\u003cem\u003ed∼\u003c/em\u003eCr-\u003cem\u003ed\u003c/em\u003e) and \u003cem\u003ed-p-d \u003c/em\u003e(Cr-\u003cem\u003ed∼\u003c/em\u003eX-\u003cem\u003ep∼\u003c/em\u003eCr-\u003cem\u003ed\u003c/em\u003e) exchange interactions lead to the emergence of ferromagnetic ordering phase. Furthermore, Curie temperatures, approaching to 269 K, 332 K and 400 K for Cr\u003csub\u003e2\u003c/sub\u003eP\u003csub\u003e2\u003c/sub\u003e, Cr\u003csub\u003e2\u003c/sub\u003eAsP and Cr\u003csub\u003e2\u003c/sub\u003eSbP, are estimated by employing Monte Carlo simulation based on the Heisenberg model. Magnetic anisotropy energy of Cr\u003csub\u003e2\u003c/sub\u003eXP is determined by calculating the total energy dependence on the angle along different directions, and the origin is also discussed by the second-order perturbation theory. In addition, the Cr\u003csub\u003e2\u003c/sub\u003eXP possesses excellent thermodynamical, dynamical and mechanical stabilities, and can overcome their own gravity to keep their planar structure without the support of substrate. These above-mentioned advantages will offer some valuable hints for two-dimensional ferromagnetic semiconductor Cr\u003csub\u003e2\u003c/sub\u003eXP in spintronic devices.\u003c/p\u003e","manuscriptTitle":"Two-dimensional ferromagnetic semiconductor Cr2XP: First-principles calculations and Monte Carlo simulations","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2024-02-02 15:10:44","doi":"10.21203/rs.3.rs-3919316/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":"9d5013bc-88e4-4d33-b6fc-144b2234d9e5","owner":[],"postedDate":"February 2nd, 2024","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":28536986,"name":"Magnetics Materials and Devices"}],"tags":[],"updatedAt":"2024-02-02T15:10:44+00:00","versionOfRecord":[],"versionCreatedAt":"2024-02-02 15:10:44","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-3919316","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-3919316","identity":"rs-3919316","version":["v1"]},"buildId":"qtupq5eGEP_6zYnWcrvyt","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}