Structural determination and physical properties of CuB2 a first principles study

dc.contributor.authorDeligöz, Engin
dc.contributor.authorBoğaz Özışık, Havva
dc.contributor.authorÖzışık, Hacı
dc.date.accessioned2023-12-19T07:58:19Z
dc.date.available2023-12-19T07:58:19Z
dc.date.issued2018
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractThe structural determination, thermodynamic and mechanical properties of CuB2 compound are systematically investigated by first-principles within the density functional theory (DFT). The titled compound is considered in AlB2, ReB2, and OsB2-type structures. The two different flavor PAW potentials (LDA-CA and GGA-PBE) are used to determine the properties. The mechanical stability is confirmed via the calculated elastic constants for in the ReB2 phases. In order to gain some further information, we have predicted the bulk modulus, shear modulus, Young’s modulus, Poison ratio (?), Anisotropy factor (A), sound velocities, and Debye temperature for the titled compound in the stable structure and the reasonable values are found. The obtained results are compared with the available data.
dc.identifier.endpage66en_US
dc.identifier.startpage64en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12451/11351
dc.language.isoen
dc.publisher(WITAM-2018)
dc.relation.ispartofInternational Congress on The World of Technology and Advanced Materials (WITAM-2018)
dc.relation.publicationcategoryKonferans Öğesi - Uluslararası - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectCuB2
dc.titleStructural determination and physical properties of CuB2 a first principles study
dc.typeConference Object

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