First principles prediction of the elastic, electronic, and optical properties of Sb 2S 3 and Sb 2Se 3 compounds

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dc.citation.epage1220en_US
dc.citation.issueNumber8en_US
dc.citation.spage1211en_US
dc.citation.volumeNumber14en_US
dc.contributor.authorKoc H.en_US
dc.contributor.authorMamedov, A.M.en_US
dc.contributor.authorDeligoz, E.en_US
dc.contributor.authorOzisik H.en_US
dc.date.accessioned2016-02-08T09:45:26Z
dc.date.available2016-02-08T09:45:26Z
dc.date.issued2012en_US
dc.departmentNanotechnology Research Center (NANOTAM)en_US
dc.description.abstractWe have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb 2S 3 and Sb 2Se 3 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. © 2012 Elsevier Masson SAS. All rights reserved.en_US
dc.identifier.doi10.1016/j.solidstatesciences.2012.06.003en_US
dc.identifier.issn12932558
dc.identifier.urihttp://hdl.handle.net/11693/21375
dc.language.isoEnglishen_US
dc.relation.isversionofhttp://dx.doi.org/10.1016/j.solidstatesciences.2012.06.003en_US
dc.source.titleSolid State Sciencesen_US
dc.subjectAb initio calculationen_US
dc.subjectElectronic structureen_US
dc.subjectMechanical propertiesen_US
dc.subjectOptical propertiesen_US
dc.subjectAb initio calculationsen_US
dc.subjectAnisotropy factoren_US
dc.subjectDielectric functionsen_US
dc.subjectFirst-principles studyen_US
dc.subjectOptical dielectric constanten_US
dc.subjectPoisson's ratioen_US
dc.subjectPressure derivativesen_US
dc.subjectSecond ordersen_US
dc.subjectStructural estimationen_US
dc.subjectValence electronen_US
dc.subjectYoung's Modulusen_US
dc.subjectDebye temperatureen_US
dc.subjectElastic modulien_US
dc.subjectElectronic structureen_US
dc.subjectLocal density approximationen_US
dc.subjectMechanical propertiesen_US
dc.subjectOptical propertiesen_US
dc.subjectSemiconducting selenium compoundsen_US
dc.subjectAntimony compoundsen_US
dc.titleFirst principles prediction of the elastic, electronic, and optical properties of Sb 2S 3 and Sb 2Se 3 compoundsen_US
dc.typeArticleen_US

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