First-principles calculations of the mechanic and vibration properties of AgRE (RE = Ho, Er, Tm) intermetallic compounds under pressure

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dc.authoridMogulkoc, Yesim -- 0000-0002-7502-1522
dc.contributor.authorMoğulkoç, Y.
dc.contributor.authorÇiftçi, Y. O.
dc.contributor.authorÇolakoğlu, K.
dc.contributor.authorDeligöz, Engin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-16T09:19:05Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-16T09:19:05Z
dc.date.issued2015
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractFirst-principles calculations are used to investigate the structural, elastic and vibration properties of the binary intermetallic compounds AgRE (RE = Ho, Er, Tm) with a B2 (CsCl) structure using density functional theory. The calculated structural parameters, the bulk modulus and its derivative with respect to pressure are in good agreement with experimental and numerical data. Additionally, the negative energy of formation of AgRE (RE = Ho, Er, Tm) with a B2 structure is examined. The independent second order elastic constants and their related properties, which are essential for mechanical stability, are investigated under pressure (0-60 GPa). The phonon spectra and phonon density of states are also discussed. All calculated phonon modes for AgRE (RE = Ho, Er) are positive in the phonon dispersion diagrams.
dc.description.sponsorshipGazi University Research-Project Unit [05/2010-51]; Ankara University Research-Project Unit [12B4343020]
dc.description.sponsorshipThis work was supported by Gazi University Research-Project Unit under Project No. 05/2010-51 and by Ankara University Research-Project Unit under Project No. 12B4343020. The numerical calculations reported in this paper were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure).
dc.identifier.doi10.1088/0031-8949/90/2/025701
dc.identifier.issn0031-8949
dc.identifier.issn1402-4896
dc.identifier.issue2en_US
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1088/0031-8949/90/2/025701
dc.identifier.urihttps://hdl.handle.net/20.500.12451/4954
dc.identifier.volume90en_US
dc.identifier.wosWOS:000349310200030
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherIOP Publishing LTD
dc.relation.ispartofPhysica Scripta
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectElastic Properties
dc.subjectLattice Dynamics
dc.subjectThermodynamics
dc.titleFirst-principles calculations of the mechanic and vibration properties of AgRE (RE = Ho, Er, Tm) intermetallic compounds under pressure
dc.typeArticle

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