Structural, mechanical and lattice dynamical stability of AgC and AuC compounds: A first principles study

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dc.contributor.authorAteşer, Engin
dc.contributor.authorBoğaz Özışık, Havva
dc.date.accessioned2019-07-12T11:39:50Z
dc.date.available2019-07-12T11:39:50Z
dc.date.issued2012
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractBased on density functional theory, we have studied the structural stability, elastic, mechanical and lattice dynamical properties of AgC and AuC compounds for various structures: NaCl (B1), CsCl (B2), ZnS (B3), wurtzite (B4), WC (B h), NiAs (B8 1) and CdTe. Generalized gradient approximation has been used for modeling exchange-correlation effects. The second-order elastic constants and related polycrystalline properties (bulk modulus, shear modulus, Young's modulus, Poisson's ratio, Debye temperature and sound velocities) have been calculated and discussed. We have also calculated phonon dispersion and phonon density of states of these compounds in all considered structures. According to the results, we found that, AgC compound is mechanically and dynamically stable in B8 1, B1 and B4 structures. Our results indicate that B81 and B3 are the candidate stable structures energetically, mechanically and dynamically for AgC and AuC compounds, respectively.
dc.identifier.doi10.1142/S0217984912501072
dc.identifier.issn0217-9849
dc.identifier.issue17en_US
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://dx.doi.org/ 10.1142/S0217984912501072
dc.identifier.urihttps://hdl.handle.net/20.500.12451/2228
dc.identifier.volume26en_US
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWorld Scientific
dc.relation.ispartofModern Physics Letters B
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAgC
dc.subjectAuC
dc.subjectElastic Poperties
dc.subjectFirst-principles
dc.subjectLattice Dynamical Properties
dc.subjectTransition Metal Carbides
dc.titleStructural, mechanical and lattice dynamical stability of AgC and AuC compounds: A first principles study
dc.typeArticle

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