First-principles study of structural and mechanical properties of AgB2 and AuB2 compounds under pressure

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dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404; Bogaz Ozisik, Havva -- 0000-0002-8886-9151
dc.contributor.authorÖzışık, H. B.
dc.contributor.authorÇolakoğlu, K.
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:26:29Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:26:29Z
dc.date.issued2012
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractIn this work, density functional theory calculations on the structural, mechanical, and lattice dynamical properties of AgB2 and AuB2 compounds in AlB2, OsB2, and ReB2 structures are reported. Generalized gradient approximation has been used for modeling exchange-correlation effects. The detailed information is given for the energetically most stable structure for AgB2 and AuB2 compounds. Specifically, the lattice parameters, bulk modulus, cohesive energies, elastic constants, shear modulus, Young's modulus, Poison's ratio, Debye temperature, sound velocities, and anisotropic factors are studied. The elastic properties are also studied under pressure. The phonon dispersion curves and corresponding phonon density of states are calculated and discussed. Our structural and some other results are in agreement with the available experimental and theoretical data. (C) 2011 Elsevier B.V. All rights reserved.
dc.identifier.doi10.1016/j.commatsci.2011.07.043
dc.identifier.endpage90en_US
dc.identifier.issn0927-0256
dc.identifier.issn1879-0801
dc.identifier.issue1en_US
dc.identifier.scopusqualityQ1
dc.identifier.startpage83en_US
dc.identifier.urihttps://doi.org/10.1016/j.commatsci.2011.07.043
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5609
dc.identifier.volume51en_US
dc.identifier.wosWOS:000296214300010
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/closedAccess
dc.subjectTransition Metal Compounds
dc.subjectElasticity
dc.subjectAnisotropy
dc.subjectHigh-pressure
dc.subjectAgB2
dc.subjectAuB2
dc.titleFirst-principles study of structural and mechanical properties of AgB2 and AuB2 compounds under pressure
dc.typeArticle

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