The structural and mechanical properties of CdN compound: A first principles study

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dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404; OZISIK, HACI -- 0000-0002-4011-1720;
dc.contributor.authorAteşer, Engin
dc.contributor.authorÖzışık, Hacı
dc.contributor.authorÇolakoğlu, Kemal
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:26:37Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:26:37Z
dc.date.issued2011
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractFirst principles calculations are performed to investigate the structural, elastic, and mechanical properties of CdN for various structures: NaCl, CsCl, ZnS, wurtzite, WC, CdTe, NiAs, and CuS. The local density and generalized gradient approximations are used for modeling exchange-correlation effects. Our calculations indicate that CuS (B18) structure is energetically the most stable among the considered structures. The some basic physical properties such as lattice parameters, bulk modulus, and second-order elastic constants are calculated. We have also predicted the shear modulus, Young's modulus, Poison's ratio, Debye temperature, and sound velocities. Our structural and some other results are consistent with the available theoretical data.
dc.identifier.doi10.1016/j.commatsci.2011.06.002
dc.identifier.endpage3212en_US
dc.identifier.issn0927-0256
dc.identifier.issn1879-0801
dc.identifier.issue11en_US
dc.identifier.scopusqualityQ1
dc.identifier.startpage3208en_US
dc.identifier.urihttps://doi.org/10.1016/j.commatsci.2011.06.002
dc.identifier.urihttps://hdl.handle.net/20.500.12451/5660
dc.identifier.volume50en_US
dc.identifier.wosWOS:000294099900020
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.subjectElastic Properties
dc.subjectMechanical Properties
dc.subjectCdN
dc.titleThe structural and mechanical properties of CdN compound: A first principles study
dc.typeArticle

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