Thermal properties of the XB2 (X = Ag, Au) compounds: A first-principles study

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dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404; Bogaz Ozisik, Havva -- 0000-0002-8886-9151
dc.contributor.authorÖzışık, Havva Boğaz
dc.contributor.authorÇolakoğlu, Kemal
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T09:15:52Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T09:15:52Z
dc.date.issued2013
dc.departmentFen-Edebiyat Fakültesi
dc.description.abstractThe thermodynamic properties of AgB2 and AuB2 compounds in AlB2 and OsB2-type structures are investigated from first-principles calculations based on density functional theory (DFT) using projector augmented waves (PAW) potentials within the generalized gradient approximation (GGA) for modeling exchange-correlation effects, respectively. Specifically, using the quasi-harmonic Debye model, the effects of pressure and temperature, up to 100 GPa and 1400 K, on the bulk modulus, Debye temperature, thermal expansion, heat capacity and the Gruneisen parameter are calculated successfully and trends are discussed.
dc.identifier.doi10.1142/S021797921350046X
dc.identifier.issn0217-9792
dc.identifier.issn1793-6578
dc.identifier.issue12en_US
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1142/S021797921350046X
dc.identifier.urihttps://hdl.handle.net/20.500.12451/4484
dc.identifier.volume27en_US
dc.identifier.wosWOS:000318179600006
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherWorld Scientific Publishing Co Pte
dc.relation.ispartofInternational Journal of Modern Physics B
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectThermodynamic Properties
dc.subjectAgB2
dc.subjectAuB2
dc.subjectQuasi-Harmonic Debye Model
dc.titleThermal properties of the XB2 (X = Ag, Au) compounds: A first-principles study
dc.typeArticle

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