The structural, elastic, electronic, and optical properties of the rhombohedral La2NiMnO6 double perovskite compound at different temperatures

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dc.contributor.authorKaya, Firat
dc.contributor.authorKoc, Husnu
dc.contributor.authorMamedov, Amirullah M.
dc.contributor.authorOzbay, Ekmel
dc.date.accessioned2024-12-24T19:26:59Z
dc.date.available2024-12-24T19:26:59Z
dc.date.issued2024
dc.departmentSiirt Üniversitesi
dc.description.abstractThis study investigates the structural, mechanical, electronic, and optical properties of the rhombohedral La2NiMnO6 (LNMO) perovskite compound at different temperatures using density functional theory. The calculation employed the spin-polarized generalized gradient approximation (GGA). The calculated lattice parameter values agree (less than 1.2 % difference) with experimental values. We determined the mechanical properties using elastic constants calculated from the stress-strain relationship. The elastic constants obtained satisfy the Born stability criteria for the rhombohedral structure. Electronic band structure calculations revealed that LNMO exhibits the suitable narrow band gap semiconductor character in the spin-polarized state. Finally, the real and imaginary parts of the dielectric function and other optical functions along the x and z directions are calculated and interpreted.
dc.identifier.doi10.1016/j.cocom.2024.e00984
dc.identifier.issn2352-2143
dc.identifier.scopus2-s2.0-85210119364
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.cocom.2024.e00984
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6438
dc.identifier.volume41
dc.identifier.wosWOS:001371779800001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofComputational Condensed Matter
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectB. Ab initio calculation
dc.subjectD. Mechanical properties
dc.subjectD. Electronic structure
dc.subjectD. Optical properties
dc.titleThe structural, elastic, electronic, and optical properties of the rhombohedral La2NiMnO6 double perovskite compound at different temperatures
dc.typeArticle

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