A spin-polarized analysis of the half-metallicity, mechanical, structural and optoelectronic attributes of full-Heusler XVCo2 (X = B and P) alloys

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dc.authorscopusidHesham M.H. Zakaly / 57196235532
dc.authorwosidHesham M.H. Zakaly / GFQ-4612-2022
dc.contributor.authorFirdous, Faiza
dc.contributor.authorAin, Quratul
dc.contributor.authorIssa, Shams A. M.
dc.contributor.authorZakaly, Hesham M. H.
dc.contributor.authorMunir, Junaid
dc.date.accessioned2025-04-18T08:46:16Z
dc.date.available2025-04-18T08:46:16Z
dc.date.issued2024
dc.departmentİstinye Üniversitesi, Mühendislik ve Doğa Bilimleri Fakültesi, Bilgisayar Mühendisliği Bölümü
dc.description.abstractCobalt-based Heusler alloys possess high Curie temperatures with half-metallic characteristics, which make them excellent candidates for spintronic applications. These types of Heusler alloys are perfect for the fabrication of magnetic sensors and memory-based devices. Herein, an in-depth first principles analysis of the physical attributes of XVCo2 (X = B and P) was performed. The mBJ functional was employed to treat electron-ion interaction within their crystal structures. The crystal structure of XVCo2 (X = B and P) was optimized, and relaxation parameters for both alloys were analyzed. Their ground-state energies at minimum volume were also computed. The Thomas Charpin methodology was employed to compute elastic constants for XVCo2 (X = B and P), and mechanical properties of both alloys were obtained. For both alloys, metallic behavior was recorded in spin up channels, while indirect bandgaps of 0.38 eV and 1.73 eV were calculated in spin down channels for BVCo2 and PVCo2, respectively. Both studied alloys showed 100% polarization at the Fermi level. Furthermore, their bonding character was analyzed via electron density plots. The optical characteristic obtained from a complex dielectric equation revealed higher dispersion in the visible range for BVCo2 and PVCo2, making these materials excellent candidates for spintronics and optoelectronic devices. © 2024 The Royal Society of Chemistry.
dc.identifier.citationFirdous, F., Ain, Q., Issa, S. A., Zakaly, H. M., & Munir, J. (2024). A spin-polarized analysis of the half-metallicity, mechanical, structural and optoelectronic attributes of full-Heusler XVCo 2 (X= B and P) alloys. RSC advances, 14(47), 34679-34689.
dc.identifier.doi10.1039/d4ra06555g
dc.identifier.endpage34689
dc.identifier.issn20462069
dc.identifier.issue47
dc.identifier.pmid39479481
dc.identifier.scopusqualityQ1
dc.identifier.startpage34679
dc.identifier.urihttp://dx.doi.org/10.1039/d4ra06555g
dc.identifier.urihttps://hdl.handle.net/20.500.12713/6612
dc.identifier.volume14
dc.identifier.wosWOS:001344880900001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakScopus
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakPubMed
dc.institutionauthorZakaly, Hesham M.H.
dc.institutionauthoridHesham M.H. Zakaly / 0000-0002-7645-9964
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.relation.ispartofRSC Advances
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.titleA spin-polarized analysis of the half-metallicity, mechanical, structural and optoelectronic attributes of full-Heusler XVCo2 (X = B and P) alloys
dc.typeArticle

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