Ab initio calculation of the structural, elastic, electronic, and linear optical properties of ZrPtSi and TiPtSi ternary compounds

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dc.authoridYildirim, Ahmet -- 0000-0003-1495-0288; Tetik, Erkan -- 0000-0002-8183-8141
dc.contributor.authorKoç, Hüsnü
dc.contributor.authorYıldırım, Ahmet
dc.contributor.authorTetik, Erkan
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:28:28Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:28:28Z
dc.date.issued2012
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractThe structural, elastic, electronic, and optical properties of orthorhombic ZrPtSi and TiPtSi ternary compounds are investigated using the norm-conserving pseudopotentials within the generalized gradient approximation (GGA) in the frame of density functional theory. The calculated lattice parameters have been in agreement with the available experimental data. 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, and Debye temperature have also been estimated. The electronic structure of ZrPtSi and TiPtSi compounds are calculated by using the first principles GW and GGA approximations. The real and imaginary parts of the dielectric function and the optical constants such as the optical dielectric constant and the effective number of electrons per unit cell are also presented. (C) 2012 Elsevier B. V. All rights reserved.
dc.identifier.doi10.1016/j.commatsci.2012.05.052
dc.identifier.endpage242en_US
dc.identifier.issn0927-0256
dc.identifier.issn1879-0801
dc.identifier.scopusqualityQ1
dc.identifier.startpage235en_US
dc.identifier.urihttps://doi.org/10.1016/j.commatsci.2012.05.052
dc.identifier.urihttps://hdl.handle.net/20.500.12451/6044
dc.identifier.volume62en_US
dc.identifier.wosWOS:000306106000036
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofComputational Materials Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectAb-initio Calculations
dc.subjectStructural Properties
dc.subjectElectronic Properties
dc.subjectOptical Properties
dc.subjectElastic Constants
dc.titleAb initio calculation of the structural, elastic, electronic, and linear optical properties of ZrPtSi and TiPtSi ternary compounds
dc.typeArticle

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