The structural, elastic, electronic, and optical properties of Li2RuO3 compound in different structures

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dc.authoridMamedov, Amirullah/0000-0002-0837-3931
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.abstractThe structural, mechanical, and electronic properties of Li2RuO3 compound in C2/c, C2/m, and P21/m structures are investigated using spin polarized generalized gradient approximation (GGA) for the exchange-correlation energy. It has been observed that the lattice parameter values obtained as a result of the optimization are in good agreement with the experimental and theoretical values. The second-order elastic constants were calculated, and the other related quantities (bulk modulus, shear modulus, the Young's modulus, Poisson's ratio, anisotropy factor, sound velocities, and Debye temperature) have also been estimated. The electronic band structures of Li2RuO3 compound and the partial density of states corresponding to these band structures have been calculated. All three of these structures are semi-metallic. The spin-down states are metallic and the spin-up states are semiconducting. Finally, effective masses, the linear photon-energy dependent dielectric functions, and the energy-loss functions are also calculated and interpreted.
dc.description.sponsorshipTurkish Academy of Sciences; DPT-HAMIT; NATO-SET-193
dc.description.sponsorshipThis work is supported by the projects DPT-HAMIT and NATO-SET-193. One of the authors (Ekmel Ozbay) acknowledges partial support from the Turkish Academy of Sciences.
dc.identifier.doi10.1016/j.cjph.2024.05.047
dc.identifier.endpage1035
dc.identifier.issn0577-9073
dc.identifier.scopus2-s2.0-85198127651
dc.identifier.scopusqualityQ1
dc.identifier.startpage1026
dc.identifier.urihttps://doi.org/10.1016/j.cjph.2024.05.047
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6436
dc.identifier.volume90
dc.identifier.wosWOS:001267160600001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofChinese Journal of Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.subjectAb initio calculation
dc.subjectMechanical properties
dc.subjectElectronic structure
dc.subjectEffective mass
dc.subjectOptical properties
dc.titleThe structural, elastic, electronic, and optical properties of Li2RuO3 compound in different structures
dc.typeArticle

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