Ab initio Modeling of Elastic and Optical Properties of Sb and Bi Sesquioxides

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dc.contributor.authorKoc, H.
dc.contributor.authorAkhundov, Chingiz G.
dc.contributor.authorMamedov, Amirullah M.
dc.contributor.authorOzbay, Ekmel
dc.date.accessioned2024-12-24T19:23:57Z
dc.date.available2024-12-24T19:23:57Z
dc.date.issued2018
dc.departmentSiirt Üniversitesi
dc.description3rd International Conference on Rheology and Modeling of Materials (IC-RMM) -- OCT 02-06, 2017 -- HUNGARY
dc.description.abstractFirst-principle calculations performed the structural, mechanical, electronic, and optical properties of Sb2O3 and Bi2O3 compounds in monoclinic (claudetite and alpha-Bi2O3) and orthorhombic (valentinite) structures. Local density approximation has been used for modeling exchange-correlation effects. The lattice parameters, bulk modulus, and the first derivate of bulk modulus (to fit to the Murnaghan's equation of state) of considered compounds have been calculated. The second-order elastic constants have been calculated, and the other related quantities have also been estimated in the present work. The electronic bands structures and the partial densities of states corresponding to the band structures are presented and analyzed. The real and imaginary parts of dielectric functions and energy-loss function are calculated. Our structural estimation and some other results are in agreement with the available experimental and theoretical data.
dc.description.sponsorshipInt Sci Advisory Board,Int Organizing Comm,IGREX Engn Serv Ltd
dc.identifier.doi10.1088/1742-6596/1045/1/012021
dc.identifier.issn1742-6588
dc.identifier.issn1742-6596
dc.identifier.scopus2-s2.0-85051346885
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://doi.org/10.1088/1742-6596/1045/1/012021
dc.identifier.urihttps://hdl.handle.net/20.500.12604/5783
dc.identifier.volume1045
dc.identifier.wosWOS:000546365800021
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherIop Publishing Ltd
dc.relation.ispartof3rd International Conference on Rheology and Modeling of Materials (Ic-Rmm3)
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_20241222
dc.titleAb initio Modeling of Elastic and Optical Properties of Sb and Bi Sesquioxides
dc.typeConference Object

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