First principles prediction of the elastic, electronic, and optical properties of Sb2S3 and Sb2Se3 compounds

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dc.authoridOZISIK, HACI/0000-0002-4011-1720
dc.authoridDeligoz, Engin/0000-0001-6289-9320
dc.contributor.authorKoc, H.
dc.contributor.authorMamedov, Amirullah M.
dc.contributor.authorDeligoz, E.
dc.contributor.authorOzisik, H.
dc.date.accessioned2024-12-24T19:27:45Z
dc.date.available2024-12-24T19:27:45Z
dc.date.issued2012
dc.departmentSiirt Üniversitesi
dc.description.abstractWe have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb2S3 and Sb2Se3 compounds using the density functional theory within the local density approximation. The lattice parameters, bulk modulus, and its pressure derivatives of these compounds have been obtained. The second-order elastic constants have been calculated, and the other related quantities such as the Young's modulus, shear modulus, Poisson's ratio, anisotropy factor, sound velocities, Debye temperature, and hardness have also been estimated in the present work. The linear photon-energy dependent dielectric functions and some optical properties such as the energy-loss function, the effective number of valence electrons and the effective optical dielectric constant are calculated. Our structural estimation and some other results are in agreement with the available experimental and theoretical data. (C) 2012 Elsevier Masson SAS. All rights reserved.
dc.identifier.doi10.1016/j.solidstatesciences.2012.06.003
dc.identifier.endpage1220
dc.identifier.issn1293-2558
dc.identifier.issn1873-3085
dc.identifier.issue8
dc.identifier.scopus2-s2.0-84863227848
dc.identifier.scopusqualityQ1
dc.identifier.startpage1211
dc.identifier.urihttps://doi.org/10.1016/j.solidstatesciences.2012.06.003
dc.identifier.urihttps://hdl.handle.net/20.500.12604/6781
dc.identifier.volume14
dc.identifier.wosWOS:000308769000034
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofSolid State Sciences
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_20241222
dc.subjectAb initio calculation
dc.subjectElectronic structure
dc.subjectMechanical properties
dc.subjectOptical properties
dc.titleFirst principles prediction of the elastic, electronic, and optical properties of Sb2S3 and Sb2Se3 compounds
dc.typeArticle

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